GENERAL INFO

Title: 35__4meborinane_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477824
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H24BN3
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: -660.783156123 Eh

Energy Value Units
HF -660.7831561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9229 3.6167 -1.8114 9.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2221 -120.3727 -110.3578 -21.2949 13.3910 1.5225

JOB |

Energies

Energy Value Units
SCF Done: -660.783156123 Eh

Energy Value Units
HF -660.7831561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9229 3.6167 -1.8114 9.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2221 -120.3727 -110.3578 -21.2949 13.3910 1.5225

JOB |

Energies

Energy Value Units
SCF Done: -660.641719572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9529 3.7622 -1.9434 9.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5616 -118.4438 -108.0801 -21.8500 13.6399 1.8104

JOB |

Energies

Energy Value Units
SCF Done: -660.641719572 Eh
Zero-point correction 0.360257 Eh
Thermal correction to Energy 0.376420 Eh
Thermal correction to Enthalpy 0.377365 Eh
Thermal correction to Gibbs Free Energy 0.317829 Eh
Sum of electronic and zero-point Energies -660.281462 Eh
Sum of electronic and thermal Energies -660.265299 Eh
Sum of electronic and thermal Enthalpies -660.264355 Eh
Sum of electronic and thermal Free Energies -660.323890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9529 3.7622 -1.9434 9.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5616 -118.4438 -108.0801 -21.8500 13.6399 1.8104

JOB |

Energies

Energy Value Units
SCF Done: -660.783298629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9379 3.6199 -1.8118 9.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3027 -120.3850 -110.3579 -21.3348 13.4045 1.5297

JOB |

Energies

Energy Value Units
SCF Done: -660.783298629 Eh
Zero-point correction 0.357833 Eh
Thermal correction to Energy 0.374873 Eh
Thermal correction to Enthalpy 0.375818 Eh
Thermal correction to Gibbs Free Energy 0.313777 Eh
Sum of electronic and zero-point Energies -660.425466 Eh
Sum of electronic and thermal Energies -660.408425 Eh
Sum of electronic and thermal Enthalpies -660.407481 Eh
Sum of electronic and thermal Free Energies -660.469522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9379 3.6199 -1.8118 9.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3027 -120.3850 -110.3579 -21.3348 13.4045 1.5297

Report data Creative Commons License
This HTML file Creative Commons License