GENERAL INFO

Title: /TEMPOH_+_NHC TEMPOH+NHC_Cs_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322403
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C14H27N3O
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: -774.460159406 Eh

Energy Value Units
H6CC 1.08430809 Eh
H7CC 1.08460664 Eh
H13CC 1.09155332 Eh
H3ACC 108.92429131 Eh
H3BCC 108.45114801 Eh
H6ACC 110.35766313 Eh
H6BCC 110.37110024 Eh
H6CCC 110.14502492 Eh
H7ACC 109.34532603 Eh
H7BCC 112.61624785 Eh
H7CCC 109.79136293 Eh
H13CCN 110.92787963 Eh
H3ACCN 176.2570547 Eh
H3BCCN -67.00471681 Eh
H6ACCN 171.34462677 Eh
H6BCCN 51.14275754 Eh
H6CCCN -68.98391404 Eh
H7ACCN -197.83379755 Eh
H7BCCN -78.03520265 Eh
H7CCCN 43.29187979 Eh
H13CCNC -113.75546898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1181 2.9146 0.0000 3.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9873 -89.7059 -97.2177 -1.0146 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -774.460159406 Eh
Zero-point correction 0.476500 Eh
Thermal correction to Energy 0.495246 Eh
Thermal correction to Enthalpy 0.496190 Eh
Thermal correction to Gibbs Free Energy 0.428519 Eh
Sum of electronic and zero-point Energies -773.983659 Eh
Sum of electronic and thermal Energies -773.964913 Eh
Sum of electronic and thermal Enthalpies -773.963969 Eh
Sum of electronic and thermal Free Energies -774.031641 Eh

Energy Value Units
H6CC 1.08430809 Eh
H7CC 1.08460664 Eh
H13CC 1.09155332 Eh
H3ACC 108.92429131 Eh
H3BCC 108.45114801 Eh
H6ACC 110.35766313 Eh
H6BCC 110.37110024 Eh
H6CCC 110.14502492 Eh
H7ACC 109.34532603 Eh
H7BCC 112.61624785 Eh
H7CCC 109.79136293 Eh
H13CCN 110.92787963 Eh
H3ACCN 176.2570547 Eh
H3BCCN -67.00471681 Eh
H6ACCN 171.34462677 Eh
H6BCCN 51.14275754 Eh
H6CCCN -68.98391404 Eh
H7ACCN -197.83379755 Eh
H7BCCN -78.03520265 Eh
H7CCCN 43.29187979 Eh
H13CCNC -113.75546898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1181 2.9146 0.0000 3.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9873 -89.7059 -97.2177 -1.0146 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -779.652508201 Eh

Energy Value Units
H6CC 1.08043339 Eh
H7CC 1.08001048 Eh
H13CC 1.08272918 Eh
H3ACC 108.62101828 Eh
H3BCC 108.29351247 Eh
H6ACC 110.52044939 Eh
H6BCC 109.53069326 Eh
H6CCC 109.36373892 Eh
H7ACC 109.34374765 Eh
H7BCC 112.78249312 Eh
H7CCC 108.77188817 Eh
H13CCN 110.58212012 Eh
H3ACCN 176.26994192 Eh
H3BCCN -66.73123682 Eh
H6ACCN 172.76843765 Eh
H6BCCN 52.13265939 Eh
H6CCCN -67.23887318 Eh
H7ACCN -195.09096459 Eh
H7BCCN -75.14970264 Eh
H7CCCN 45.75656614 Eh
H13CCNC -117.63335589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4634 4.0421 0.0000 4.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5639 -92.4808 -102.4384 -1.0472 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -779.652508201 Eh
Zero-point correction 0.432683 Eh
Thermal correction to Energy 0.451379 Eh
Thermal correction to Enthalpy 0.452323 Eh
Thermal correction to Gibbs Free Energy 0.385525 Eh
Sum of electronic and zero-point Energies -779.219825 Eh
Sum of electronic and thermal Energies -779.201130 Eh
Sum of electronic and thermal Enthalpies -779.200185 Eh
Sum of electronic and thermal Free Energies -779.266983 Eh

Energy Value Units
H6CC 1.08043339 Eh
H7CC 1.08001048 Eh
H13CC 1.08272918 Eh
H3ACC 108.62101828 Eh
H3BCC 108.29351247 Eh
H6ACC 110.52044939 Eh
H6BCC 109.53069326 Eh
H6CCC 109.36373892 Eh
H7ACC 109.34374765 Eh
H7BCC 112.78249312 Eh
H7CCC 108.77188817 Eh
H13CCN 110.58212012 Eh
H3ACCN 176.26994192 Eh
H3BCCN -66.73123682 Eh
H6ACCN 172.76843765 Eh
H6BCCN 52.13265939 Eh
H6CCCN -67.23887318 Eh
H7ACCN -195.09096459 Eh
H7BCCN -75.14970264 Eh
H7CCCN 45.75656614 Eh
H13CCNC -117.63335589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4634 4.0421 0.0000 4.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5639 -92.4808 -102.4384 -1.0472 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -783.973548527 Eh

Energy Value Units
H6CC 1.08258502 Eh
H7CC 1.08215387 Eh
H13CC 1.08427006 Eh
H3ACC 108.76102986 Eh
H3BCC 108.38318826 Eh
H6ACC 110.26886186 Eh
H6BCC 110.38314341 Eh
H6CCC 110.90701809 Eh
H7ACC 109.49914368 Eh
H7BCC 113.25697684 Eh
H7CCC 110.31745229 Eh
H13CCN 110.89095643 Eh
H3ACCN 175.23504421 Eh
H3BCCN -68.87705668 Eh
H6ACCN 168.98477424 Eh
H6BCCN 49.04972611 Eh
H6CCCN -71.52786561 Eh
H7ACCN -194.44542332 Eh
H7BCCN -74.9582174 Eh
H7CCCN 46.66556607 Eh
H13CCNC -115.44503324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 3.6758 0.0000 3.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1493 -92.9031 -103.1584 -1.0444 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -783.973548526 Eh
Zero-point correction 0.433012 Eh
Thermal correction to Energy 0.451942 Eh
Thermal correction to Enthalpy 0.452886 Eh
Thermal correction to Gibbs Free Energy 0.385083 Eh
Sum of electronic and zero-point Energies -783.540537 Eh
Sum of electronic and thermal Energies -783.521607 Eh
Sum of electronic and thermal Enthalpies -783.520663 Eh
Sum of electronic and thermal Free Energies -783.588466 Eh

Energy Value Units
H6CC 1.08258502 Eh
H7CC 1.08215387 Eh
H13CC 1.08427006 Eh
H3ACC 108.76102986 Eh
H3BCC 108.38318826 Eh
H6ACC 110.26886186 Eh
H6BCC 110.38314341 Eh
H6CCC 110.90701809 Eh
H7ACC 109.49914368 Eh
H7BCC 113.25697684 Eh
H7CCC 110.31745229 Eh
H13CCN 110.89095643 Eh
H3ACCN 175.23504421 Eh
H3BCCN -68.87705668 Eh
H6ACCN 168.98477424 Eh
H6BCCN 49.04972611 Eh
H6CCCN -71.52786561 Eh
H7ACCN -194.44542332 Eh
H7BCCN -74.9582174 Eh
H7CCCN 46.66556607 Eh
H13CCNC -115.44503324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 3.6758 0.0000 3.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1493 -92.9031 -103.1584 -1.0444 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -783.989570345 Eh

Energy Value Units
H6CC 1.08302669 Eh
H7CC 1.08269963 Eh
H13CC 1.08409451 Eh
H3ACC 108.68135802 Eh
H3BCC 108.43165896 Eh
H6ACC 110.10988953 Eh
H6BCC 110.51603368 Eh
H6CCC 111.08665248 Eh
H7ACC 109.38061725 Eh
H7BCC 113.31528188 Eh
H7CCC 110.51945304 Eh
H13CCN 110.68169758 Eh
H3ACCN 175.00546022 Eh
H3BCCN -69.17835994 Eh
H6ACCN 169.00198743 Eh
H6BCCN 49.17517589 Eh
H6CCCN -71.57142144 Eh
H7ACCN -194.07276664 Eh
H7BCCN -74.64503408 Eh
H7CCCN 47.11915673 Eh
H13CCNC -117.53175757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4570 3.4409 0.0000 3.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3020 -94.0621 -104.4523 -0.8043 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.432006 Eh
Thermal correction to Energy 0.451020 Eh
Thermal correction to Enthalpy 0.451964 Eh
Thermal correction to Gibbs Free Energy 0.383858 Eh
Sum of electronic and zero-point Energies -783.557565 Eh
Sum of electronic and thermal Energies -783.538551 Eh
Sum of electronic and thermal Enthalpies -783.537606 Eh
Sum of electronic and thermal Free Energies -783.605713 Eh

Energy Value Units
H6CC 1.08302669 Eh
H7CC 1.08269963 Eh
H13CC 1.08409451 Eh
H3ACC 108.68135802 Eh
H3BCC 108.43165896 Eh
H6ACC 110.10988953 Eh
H6BCC 110.51603368 Eh
H6CCC 111.08665248 Eh
H7ACC 109.38061725 Eh
H7BCC 113.31528188 Eh
H7CCC 110.51945304 Eh
H13CCN 110.68169758 Eh
H3ACCN 175.00546022 Eh
H3BCCN -69.17835994 Eh
H6ACCN 169.00198743 Eh
H6BCCN 49.17517589 Eh
H6CCCN -71.57142144 Eh
H7ACCN -194.07276664 Eh
H7BCCN -74.64503408 Eh
H7CCCN 47.11915673 Eh
H13CCNC -117.53175757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4570 3.4409 0.0000 3.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3020 -94.0621 -104.4523 -0.8043 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -789.164023328 Eh

Energy Value Units
H6CC 1.09422997 Eh
H7CC 1.09379518 Eh
H13CC 1.09544433 Eh
H3ACC 108.36046732 Eh
H3BCC 108.3706447 Eh
H6ACC 110.12954387 Eh
H6BCC 110.40808379 Eh
H6CCC 110.69512249 Eh
H7ACC 109.57342733 Eh
H7BCC 113.21866298 Eh
H7CCC 110.01420146 Eh
H13CCN 110.4900697 Eh
H3ACCN 176.10587577 Eh
H3BCCN -68.23769825 Eh
H6ACCN 169.30695353 Eh
H6BCCN 49.24748695 Eh
H6CCCN -71.32547436 Eh
H7ACCN -195.43046051 Eh
H7BCCN -75.73556881 Eh
H7CCCN 45.74333 Eh
H13CCNC -121.15924691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3708 3.9701 0.0000 4.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5094 -93.9251 -104.4964 -0.6183 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.402605 Eh
Thermal correction to Energy 0.422790 Eh
Thermal correction to Enthalpy 0.423734 Eh
Thermal correction to Gibbs Free Energy 0.353721 Eh
Sum of electronic and zero-point Energies -788.761418 Eh
Sum of electronic and thermal Energies -788.741233 Eh
Sum of electronic and thermal Enthalpies -788.740289 Eh
Sum of electronic and thermal Free Energies -788.810303 Eh

Energy Value Units
H6CC 1.09422997 Eh
H7CC 1.09379518 Eh
H13CC 1.09544433 Eh
H3ACC 108.36046732 Eh
H3BCC 108.3706447 Eh
H6ACC 110.12954387 Eh
H6BCC 110.40808379 Eh
H6CCC 110.69512249 Eh
H7ACC 109.57342733 Eh
H7BCC 113.21866298 Eh
H7CCC 110.01420146 Eh
H13CCN 110.4900697 Eh
H3ACCN 176.10587577 Eh
H3BCCN -68.23769825 Eh
H6ACCN 169.30695353 Eh
H6BCCN 49.24748695 Eh
H6CCCN -71.32547436 Eh
H7ACCN -195.43046051 Eh
H7BCCN -75.73556881 Eh
H7CCCN 45.74333 Eh
H13CCNC -121.15924691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3708 3.9701 0.0000 4.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5094 -93.9251 -104.4964 -0.6183 0.0000 0.0000

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