GENERAL INFO

Title: /TEMPO TEMPO_Cs_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322408
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C9H18NO
Calculation type: Geometry optimization Minimum
Method(s): UHF UB3LYP
Temperature 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -474.763318884 Eh

Energy Value Units
H6CC 1.08543153 Eh
H7CC 1.0851197 Eh
H3ACC 109.19856064 Eh
H3BCC 109.6204709 Eh
H6ACC 109.63655321 Eh
H6BCC 111.45516179 Eh
H6CCC 110.36885922 Eh
H7ACC 110.28086615 Eh
H7BCC 110.22425882 Eh
H7CCC 110.23657424 Eh
H3ACCN 135.41404942 Eh
H3BCCN -107.52573264 Eh
H6ACCN 185.86019914 Eh
H6BCCN 66.15081505 Eh
H6CCCN -54.73402408 Eh
H7ACCN -181.83863151 Eh
H7BCCN -61.71918021 Eh
H7CCCN 58.1120751 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7535

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3434 -1.0372 0.0000 1.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7850 -66.4151 -63.8387 1.0250 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -474.763318884 Eh
Zero-point correction 0.312015 Eh
Thermal correction to Energy 0.322257 Eh
Thermal correction to Enthalpy 0.323201 Eh
Thermal correction to Gibbs Free Energy 0.276820 Eh
Sum of electronic and zero-point Energies -474.451304 Eh
Sum of electronic and thermal Energies -474.441062 Eh
Sum of electronic and thermal Enthalpies -474.440118 Eh
Sum of electronic and thermal Free Energies -474.486499 Eh

Energy Value Units
H6CC 1.08543153 Eh
H7CC 1.0851197 Eh
H3ACC 109.19856064 Eh
H3BCC 109.6204709 Eh
H6ACC 109.63655321 Eh
H6BCC 111.45516179 Eh
H6CCC 110.36885922 Eh
H7ACC 110.28086615 Eh
H7BCC 110.22425882 Eh
H7CCC 110.23657424 Eh
H3ACCN 135.41404942 Eh
H3BCCN -107.52573264 Eh
H6ACCN 185.86019914 Eh
H6BCCN 66.15081505 Eh
H6CCCN -54.73402408 Eh
H7ACCN -181.83863151 Eh
H7BCCN -61.71918021 Eh
H7CCCN 58.1120751 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3434 -1.0372 0.0000 1.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7850 -66.4151 -63.8387 1.0250 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -477.897859183 Eh

Energy Value Units
H6CC 1.07994651 Eh
H7CC 1.08216834 Eh
H3ACC 108.23993154 Eh
H3BCC 108.6853917 Eh
H6ACC 109.98287243 Eh
H6BCC 109.82497924 Eh
H6CCC 110.00005447 Eh
H7ACC 109.83599808 Eh
H7BCC 111.99736996 Eh
H7CCC 109.14312135 Eh
H3ACCN 169.89118155 Eh
H3BCCN -73.37580989 Eh
H6ACCN 178.46604651 Eh
H6BCCN 58.37113123 Eh
H6CCCN -61.12217048 Eh
H7ACCN -187.34069328 Eh
H7BCCN -66.8660177 Eh
H7CCCN 53.38871768 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7583

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4786 -0.0572 0.0000 2.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9514 -70.5156 -67.9034 -0.1614 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -477.897859183 Eh
Zero-point correction 0.281109 Eh
Thermal correction to Energy 0.292270 Eh
Thermal correction to Enthalpy 0.293214 Eh
Thermal correction to Gibbs Free Energy 0.245267 Eh
Sum of electronic and zero-point Energies -477.616750 Eh
Sum of electronic and thermal Energies -477.605589 Eh
Sum of electronic and thermal Enthalpies -477.604645 Eh
Sum of electronic and thermal Free Energies -477.652592 Eh

Energy Value Units
H6CC 1.07994651 Eh
H7CC 1.08216834 Eh
H3ACC 108.23993154 Eh
H3BCC 108.6853917 Eh
H6ACC 109.98287243 Eh
H6BCC 109.82497924 Eh
H6CCC 110.00005447 Eh
H7ACC 109.83599808 Eh
H7BCC 111.99736996 Eh
H7CCC 109.14312135 Eh
H3ACCN 169.89118155 Eh
H3BCCN -73.37580989 Eh
H6ACCN 178.46604651 Eh
H6BCCN 58.37113123 Eh
H6CCCN -61.12217048 Eh
H7ACCN -187.34069328 Eh
H7BCCN -66.8660177 Eh
H7CCCN 53.38871768 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4786 -0.0572 0.0000 2.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9514 -70.5156 -67.9034 -0.1614 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -480.547791447 Eh

Energy Value Units
H6CC 1.08070135 Eh
H7CC 1.08296113 Eh
H3ACC 108.27256614 Eh
H3BCC 108.76505121 Eh
H6ACC 109.51596089 Eh
H6BCC 110.63105624 Eh
H6CCC 111.3383736 Eh
H7ACC 109.94065492 Eh
H7BCC 112.51394436 Eh
H7CCC 109.98369953 Eh
H3ACCN 168.73457325 Eh
H3BCCN -75.72274547 Eh
H6ACCN 174.95735342 Eh
H6BCCN 55.56035512 Eh
H6CCCN -64.92181478 Eh
H7ACCN -187.97433166 Eh
H7BCCN -67.93066505 Eh
H7CCCN 52.79938385 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7670

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8797 -0.0123 0.0000 2.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5509 -69.7554 -67.1772 -0.3126 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -480.547791447 Eh
Zero-point correction 0.281853 Eh
Thermal correction to Energy 0.292962 Eh
Thermal correction to Enthalpy 0.293906 Eh
Thermal correction to Gibbs Free Energy 0.245948 Eh
Sum of electronic and zero-point Energies -480.265938 Eh
Sum of electronic and thermal Energies -480.254830 Eh
Sum of electronic and thermal Enthalpies -480.253885 Eh
Sum of electronic and thermal Free Energies -480.301843 Eh

Energy Value Units
H6CC 1.08070135 Eh
H7CC 1.08296113 Eh
H3ACC 108.27256614 Eh
H3BCC 108.76505121 Eh
H6ACC 109.51596089 Eh
H6BCC 110.63105624 Eh
H6CCC 111.3383736 Eh
H7ACC 109.94065492 Eh
H7BCC 112.51394436 Eh
H7CCC 109.98369953 Eh
H3ACCN 168.73457325 Eh
H3BCCN -75.72274547 Eh
H6ACCN 174.95735342 Eh
H6BCCN 55.56035512 Eh
H6CCCN -64.92181478 Eh
H7ACCN -187.97433166 Eh
H7BCCN -67.93066505 Eh
H7CCCN 52.79938385 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7670

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8797 -0.0123 0.0000 2.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5509 -69.7554 -67.1772 -0.3126 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -480.554929119 Eh

Energy Value Units
H6CC 1.08101325 Eh
H7CC 1.08336342 Eh
H3ACC 108.2202287 Eh
H3BCC 108.77651142 Eh
H6ACC 109.34749683 Eh
H6BCC 110.76939095 Eh
H6CCC 111.4856327 Eh
H7ACC 109.7683124 Eh
H7BCC 112.62636881 Eh
H7CCC 110.16558396 Eh
H3ACCN 168.76819187 Eh
H3BCCN -75.76791387 Eh
H6ACCN 174.45064177 Eh
H6BCCN 55.10744613 Eh
H6CCCN -65.50103273 Eh
H7ACCN -187.70490175 Eh
H7BCCN -67.74911823 Eh
H7CCCN 53.17848898 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7704

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0938 -0.0399 0.0000 3.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7080 -70.5186 -67.8402 -0.3798 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -480.554929119 Eh
Zero-point correction 0.281234 Eh
Thermal correction to Energy 0.292376 Eh
Thermal correction to Enthalpy 0.293321 Eh
Thermal correction to Gibbs Free Energy 0.245295 Eh
Sum of electronic and zero-point Energies -480.273695 Eh
Sum of electronic and thermal Energies -480.262553 Eh
Sum of electronic and thermal Enthalpies -480.261609 Eh
Sum of electronic and thermal Free Energies -480.309634 Eh

Energy Value Units
H6CC 1.08101325 Eh
H7CC 1.08336342 Eh
H3ACC 108.2202287 Eh
H3BCC 108.77651142 Eh
H6ACC 109.34749683 Eh
H6BCC 110.76939095 Eh
H6CCC 111.4856327 Eh
H7ACC 109.7683124 Eh
H7BCC 112.62636881 Eh
H7CCC 110.16558396 Eh
H3ACCN 168.76819187 Eh
H3BCCN -75.76791387 Eh
H6ACCN 174.45064177 Eh
H6BCCN 55.10744613 Eh
H6CCCN -65.50103273 Eh
H7ACCN -187.70490175 Eh
H7BCCN -67.74911823 Eh
H7CCCN 53.17848898 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7704

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0938 -0.0399 0.0000 3.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7080 -70.5186 -67.8402 -0.3798 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -483.735018531 Eh

Energy Value Units
H6CC 1.0921623 Eh
H7CC 1.09440533 Eh
H3ACC 108.00268668 Eh
H3BCC 108.67079957 Eh
H6ACC 109.24762743 Eh
H6BCC 110.768401 Eh
H6CCC 111.2092523 Eh
H7ACC 109.70704341 Eh
H7BCC 112.48276672 Eh
H7CCC 109.89724065 Eh
H3ACCN 169.01247945 Eh
H3BCCN -75.71747727 Eh
H6ACCN 175.77840794 Eh
H6BCCN 56.41050656 Eh
H6CCCN -63.99010163 Eh
H7ACCN -189.1852641 Eh
H7BCCN -69.19967434 Eh
H7CCCN 51.70647172 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7544

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2320 -0.0417 0.0000 3.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2939 -70.4123 -67.5507 -0.3551 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -483.735018531 Eh
Zero-point correction 0.262569 Eh
Thermal correction to Energy 0.274629 Eh
Thermal correction to Enthalpy 0.275574 Eh
Thermal correction to Gibbs Free Energy 0.225811 Eh
Sum of electronic and zero-point Energies -483.472450 Eh
Sum of electronic and thermal Energies -483.460389 Eh
Sum of electronic and thermal Enthalpies -483.459445 Eh
Sum of electronic and thermal Free Energies -483.509207 Eh

Energy Value Units
H6CC 1.0921623 Eh
H7CC 1.09440533 Eh
H3ACC 108.00268668 Eh
H3BCC 108.67079957 Eh
H6ACC 109.24762743 Eh
H6BCC 110.768401 Eh
H6CCC 111.2092523 Eh
H7ACC 109.70704341 Eh
H7BCC 112.48276672 Eh
H7CCC 109.89724065 Eh
H3ACCN 169.01247945 Eh
H3BCCN -75.71747727 Eh
H6ACCN 175.77840794 Eh
H6BCCN 56.41050656 Eh
H6CCCN -63.99010163 Eh
H7ACCN -189.1852641 Eh
H7BCCN -69.19967434 Eh
H7CCCN 51.70647172 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2320 -0.0417 0.0000 3.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2939 -70.4123 -67.5507 -0.3551 0.0000 0.0000

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