GENERAL INFO

Title: 22__ipr_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477889
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H20BN3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD wb97xd nosymm
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: -544.048132180 Eh

Energy Value Units
HF -544.0481322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7793 4.7559 -2.7721 9.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3395 -103.4853 -91.7760 -15.7678 13.9585 4.9538

JOB |

Energies

Energy Value Units
SCF Done: -544.048150371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7829 4.7514 -2.7819 9.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2971 -103.4441 -91.8437 -15.7590 13.9605 4.9666

JOB |

Energies

Energy Value Units
SCF Done: -543.928288059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7296 4.8692 -2.9136 9.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3407 -101.9893 -89.8149 -16.1318 13.9484 5.0778

JOB |

Energies

Energy Value Units
SCF Done: -543.928288059 Eh
Zero-point correction 0.294363 Eh
Thermal correction to Energy 0.308900 Eh
Thermal correction to Enthalpy 0.309844 Eh
Thermal correction to Gibbs Free Energy 0.253061 Eh
Sum of electronic and zero-point Energies -543.633925 Eh
Sum of electronic and thermal Energies -543.619388 Eh
Sum of electronic and thermal Enthalpies -543.618444 Eh
Sum of electronic and thermal Free Energies -543.675227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7296 4.8692 -2.9136 9.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3407 -101.9893 -89.8149 -16.1318 13.9484 5.0778

JOB |

Energies

Energy Value Units
SCF Done: -544.048148593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7922 4.7602 -2.7755 9.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3909 -103.5048 -91.7789 -15.8025 13.9786 4.9655

JOB |

Energies

Energy Value Units
SCF Done: -544.048148593 Eh
Zero-point correction 0.292328 Eh
Thermal correction to Energy 0.307711 Eh
Thermal correction to Enthalpy 0.308655 Eh
Thermal correction to Gibbs Free Energy 0.249691 Eh
Sum of electronic and zero-point Energies -543.755820 Eh
Sum of electronic and thermal Energies -543.740437 Eh
Sum of electronic and thermal Enthalpies -543.739493 Eh
Sum of electronic and thermal Free Energies -543.798458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7922 4.7602 -2.7755 9.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3909 -103.5048 -91.7789 -15.8025 13.9786 4.9655

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