GENERAL INFO

Title: 39__bicyclo_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477828
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H20BN3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -620.253546794 Eh

Energy Value Units
HF -620.2535468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1522 3.9088 -1.6580 10.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8284 -110.7081 -99.1901 -22.9597 13.3403 3.7578

JOB |

Energies

Energy Value Units
SCF Done: -620.253546794 Eh

Energy Value Units
HF -620.2535468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1522 3.9088 -1.6580 10.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8284 -110.7081 -99.1901 -22.9597 13.3403 3.7578

JOB |

Energies

Energy Value Units
SCF Done: -620.121311903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1105 4.0096 -1.7586 10.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9121 -109.0113 -97.4096 -22.9488 13.3750 3.8069

JOB |

Energies

Energy Value Units
SCF Done: -620.121311903 Eh
Zero-point correction 0.314340 Eh
Thermal correction to Energy 0.327741 Eh
Thermal correction to Enthalpy 0.328685 Eh
Thermal correction to Gibbs Free Energy 0.273545 Eh
Sum of electronic and zero-point Energies -619.806972 Eh
Sum of electronic and thermal Energies -619.793571 Eh
Sum of electronic and thermal Enthalpies -619.792627 Eh
Sum of electronic and thermal Free Energies -619.847767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1105 4.0096 -1.7586 10.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9120 -109.0113 -97.4095 -22.9488 13.3750 3.8069

JOB |

Energies

Energy Value Units
SCF Done: -620.253652557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1643 3.9108 -1.6564 10.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8767 -110.7192 -99.1870 -22.9898 13.3498 3.7567

JOB |

Energies

Energy Value Units
SCF Done: -620.253652557 Eh
Zero-point correction 0.312069 Eh
Thermal correction to Energy 0.325609 Eh
Thermal correction to Enthalpy 0.326553 Eh
Thermal correction to Gibbs Free Energy 0.270474 Eh
Sum of electronic and zero-point Energies -619.941583 Eh
Sum of electronic and thermal Energies -619.928044 Eh
Sum of electronic and thermal Enthalpies -619.927100 Eh
Sum of electronic and thermal Free Energies -619.983179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1643 3.9108 -1.6564 10.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8767 -110.7192 -99.1870 -22.9898 13.3498 3.7567

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