GENERAL INFO

Title: /TEMPOH TEMPOH_Cs_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322404
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C9H19NO
Calculation type: Geometry optimization Minimum
Method(s): RHF RB3LYP
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 1

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -475.340161308 Eh

Energy Value Units
H6CC 1.08504816 Eh
H7CC 1.08465789 Eh
H3ACC 108.81299753 Eh
H3BCC 108.48883706 Eh
H6ACC 110.24368701 Eh
H6BCC 110.31362569 Eh
H6CCC 110.49291323 Eh
H7ACC 109.21733372 Eh
H7BCC 112.50707422 Eh
H7CCC 110.0170476 Eh
H3ACCN 175.56577002 Eh
H3BCCN -67.71172678 Eh
H6ACCN 173.00328417 Eh
H6BCCN 53.01617882 Eh
H6CCCN -67.18543299 Eh
H7ACCN -196.13962938 Eh
H7BCCN -76.40432783 Eh
H7CCCN 44.98028585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5215 0.3319 0.0000 0.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0732 -67.3098 -65.3370 1.8548 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -475.340161308 Eh
Zero-point correction 0.326854 Eh
Thermal correction to Energy 0.338039 Eh
Thermal correction to Enthalpy 0.338983 Eh
Thermal correction to Gibbs Free Energy 0.291625 Eh
Sum of electronic and zero-point Energies -475.013307 Eh
Sum of electronic and thermal Energies -475.002122 Eh
Sum of electronic and thermal Enthalpies -475.001178 Eh
Sum of electronic and thermal Free Energies -475.048537 Eh

Energy Value Units
H6CC 1.08504816 Eh
H7CC 1.08465789 Eh
H3ACC 108.81299753 Eh
H3BCC 108.48883706 Eh
H6ACC 110.24368701 Eh
H6BCC 110.31362569 Eh
H6CCC 110.49291323 Eh
H7ACC 109.21733372 Eh
H7BCC 112.50707422 Eh
H7CCC 110.0170476 Eh
H3ACCN 175.56577002 Eh
H3BCCN -67.71172678 Eh
H6ACCN 173.00328417 Eh
H6BCCN 53.01617882 Eh
H6CCCN -67.18543299 Eh
H7ACCN -196.13962938 Eh
H7BCCN -76.40432783 Eh
H7CCCN 44.98028585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5215 0.3319 0.0000 0.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0732 -67.3098 -65.3370 1.8548 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -478.483310886 Eh

Energy Value Units
H6CC 1.08172723 Eh
H7CC 1.08024523 Eh
H3ACC 108.48435816 Eh
H3BCC 108.38521012 Eh
H6ACC 110.34663946 Eh
H6BCC 109.61808894 Eh
H6CCC 110.01611744 Eh
H7ACC 109.17446778 Eh
H7BCC 112.70523935 Eh
H7CCC 109.21315482 Eh
H3ACCN 175.71279471 Eh
H3BCCN -67.35595029 Eh
H6ACCN 173.18722152 Eh
H6BCCN 53.04965237 Eh
H6CCCN -66.88196394 Eh
H7ACCN -193.46856858 Eh
H7BCCN -73.60991306 Eh
H7CCCN 47.45821326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4679 0.8049 0.0000 0.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6878 -72.5952 -70.4124 2.8611 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -478.483310886 Eh
Zero-point correction 0.294407 Eh
Thermal correction to Energy 0.305627 Eh
Thermal correction to Enthalpy 0.306572 Eh
Thermal correction to Gibbs Free Energy 0.259534 Eh
Sum of electronic and zero-point Energies -478.188903 Eh
Sum of electronic and thermal Energies -478.177684 Eh
Sum of electronic and thermal Enthalpies -478.176739 Eh
Sum of electronic and thermal Free Energies -478.223777 Eh

Energy Value Units
H6CC 1.08172723 Eh
H7CC 1.08024523 Eh
H3ACC 108.48435816 Eh
H3BCC 108.38521012 Eh
H6ACC 110.34663946 Eh
H6BCC 109.61808894 Eh
H6CCC 110.01611744 Eh
H7ACC 109.17446778 Eh
H7BCC 112.70523935 Eh
H7CCC 109.21315482 Eh
H3ACCN 175.71279471 Eh
H3BCCN -67.35595029 Eh
H6ACCN 173.18722152 Eh
H6BCCN 53.04965237 Eh
H6CCCN -66.88196394 Eh
H7ACCN -193.46856858 Eh
H7BCCN -73.60991306 Eh
H7CCCN 47.45821326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4679 0.8049 0.0000 0.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6878 -72.5952 -70.4124 2.8611 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -481.125053009 Eh

Energy Value Units
H6CC 1.0833403 Eh
H7CC 1.08223919 Eh
H3ACC 108.64546723 Eh
H3BCC 108.47259872 Eh
H6ACC 110.24688746 Eh
H6BCC 110.41737235 Eh
H6CCC 111.36440465 Eh
H7ACC 109.40967351 Eh
H7BCC 113.14123917 Eh
H7CCC 110.57853819 Eh
H3ACCN 174.71551824 Eh
H3BCCN -69.44098336 Eh
H6ACCN 170.74438927 Eh
H6BCCN 51.13200488 Eh
H6CCCN -69.65072092 Eh
H7ACCN -192.91295912 Eh
H7BCCN -73.4522022 Eh
H7CCCN 48.21067945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4648 0.7481 0.0000 0.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7985 -72.0056 -70.3800 2.7122 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -481.125053009 Eh
Zero-point correction 0.294891 Eh
Thermal correction to Energy 0.306130 Eh
Thermal correction to Enthalpy 0.307074 Eh
Thermal correction to Gibbs Free Energy 0.259917 Eh
Sum of electronic and zero-point Energies -480.830162 Eh
Sum of electronic and thermal Energies -480.818923 Eh
Sum of electronic and thermal Enthalpies -480.817979 Eh
Sum of electronic and thermal Free Energies -480.865136 Eh

Energy Value Units
H6CC 1.0833403 Eh
H7CC 1.08223919 Eh
H3ACC 108.64546723 Eh
H3BCC 108.47259872 Eh
H6ACC 110.24688746 Eh
H6BCC 110.41737235 Eh
H6CCC 111.36440465 Eh
H7ACC 109.40967351 Eh
H7BCC 113.14123917 Eh
H7CCC 110.57853819 Eh
H3ACCN 174.71551824 Eh
H3BCCN -69.44098336 Eh
H6ACCN 170.74438927 Eh
H6BCCN 51.13200488 Eh
H6CCCN -69.65072092 Eh
H7ACCN -192.91295912 Eh
H7BCCN -73.4522022 Eh
H7CCCN 48.21067945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4648 0.7481 0.0000 0.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7985 -72.0056 -70.3800 2.7122 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -481.132749393 Eh

Energy Value Units
H6CC 1.08367485 Eh
H7CC 1.08275809 Eh
H3ACC 108.58066367 Eh
H3BCC 108.50118451 Eh
H6ACC 110.11821719 Eh
H6BCC 110.54301396 Eh
H6CCC 111.49646283 Eh
H7ACC 109.30344546 Eh
H7BCC 113.23137055 Eh
H7CCC 110.72152634 Eh
H3ACCN 174.62594522 Eh
H3BCCN -69.59858869 Eh
H6ACCN 170.33021776 Eh
H6BCCN 50.79447457 Eh
H6CCCN -70.16480727 Eh
H7ACCN -192.8545027 Eh
H7BCCN -73.44692746 Eh
H7CCCN 48.36142077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 0.7193 0.0000 0.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6997 -72.9907 -71.2139 2.7712 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.294228 Eh
Thermal correction to Energy 0.305487 Eh
Thermal correction to Enthalpy 0.306431 Eh
Thermal correction to Gibbs Free Energy 0.259234 Eh
Sum of electronic and zero-point Energies -480.838521 Eh
Sum of electronic and thermal Energies -480.827262 Eh
Sum of electronic and thermal Enthalpies -480.826318 Eh
Sum of electronic and thermal Free Energies -480.873516 Eh

Energy Value Units
H6CC 1.08367485 Eh
H7CC 1.08275809 Eh
H3ACC 108.58066367 Eh
H3BCC 108.50118451 Eh
H6ACC 110.11821719 Eh
H6BCC 110.54301396 Eh
H6CCC 111.49646283 Eh
H7ACC 109.30344546 Eh
H7BCC 113.23137055 Eh
H7CCC 110.72152634 Eh
H3ACCN 174.62594522 Eh
H3BCCN -69.59858869 Eh
H6ACCN 170.33021776 Eh
H6BCCN 50.79447457 Eh
H6CCCN -70.16480727 Eh
H7ACCN -192.8545027 Eh
H7BCCN -73.44692746 Eh
H7CCCN 48.36142077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 0.7193 0.0000 0.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6997 -72.9907 -71.2139 2.7712 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -484.342442887 Eh

Energy Value Units
H6CC 1.09469183 Eh
H7CC 1.09387529 Eh
H3ACC 108.26356721 Eh
H3BCC 108.38618214 Eh
H6ACC 110.03964261 Eh
H6BCC 110.46292178 Eh
H6CCC 111.27507063 Eh
H7ACC 109.39485068 Eh
H7BCC 113.11964874 Eh
H7CCC 110.41402039 Eh
H3ACCN 175.5619076 Eh
H3BCCN -68.81871309 Eh
H6ACCN 170.34490017 Eh
H6BCCN 50.7366662 Eh
H6CCCN -70.14216246 Eh
H7ACCN -194.12234127 Eh
H7BCCN -74.56489428 Eh
H7CCCN 47.11665331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6193 0.6414 0.0000 0.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8960 -73.2291 -71.2780 2.6041 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.274322 Eh
Thermal correction to Energy 0.286525 Eh
Thermal correction to Enthalpy 0.287469 Eh
Thermal correction to Gibbs Free Energy 0.238571 Eh
Sum of electronic and zero-point Energies -484.068120 Eh
Sum of electronic and thermal Energies -484.055918 Eh
Sum of electronic and thermal Enthalpies -484.054974 Eh
Sum of electronic and thermal Free Energies -484.103872 Eh

Energy Value Units
H6CC 1.09469183 Eh
H7CC 1.09387529 Eh
H3ACC 108.26356721 Eh
H3BCC 108.38618214 Eh
H6ACC 110.03964261 Eh
H6BCC 110.46292178 Eh
H6CCC 111.27507063 Eh
H7ACC 109.39485068 Eh
H7BCC 113.11964874 Eh
H7CCC 110.41402039 Eh
H3ACCN 175.5619076 Eh
H3BCCN -68.81871309 Eh
H6ACCN 170.34490017 Eh
H6BCCN 50.7366662 Eh
H6CCCN -70.14216246 Eh
H7ACCN -194.12234127 Eh
H7BCCN -74.56489428 Eh
H7CCCN 47.11665331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6193 0.6414 0.0000 0.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8960 -73.2291 -71.2780 2.6041 0.0000 0.0000

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