GENERAL INFO

Title: /32 32_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477236
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H10BF3N2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -820.141139289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8841 -4.1175 0.4980 8.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5260 -94.9388 -91.2028 -10.9098 1.8466 1.4968

JOB |

Energies

Energy Value Units
SCF Done: -820.141139289 Eh
Zero-point correction 0.194286 Eh
Thermal correction to Energy 0.207907 Eh
Thermal correction to Enthalpy 0.208851 Eh
Thermal correction to Gibbs Free Energy 0.149015 Eh
Sum of electronic and zero-point Energies -819.946854 Eh
Sum of electronic and thermal Energies -819.933233 Eh
Sum of electronic and thermal Enthalpies -819.932288 Eh
Sum of electronic and thermal Free Energies -819.992124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8841 -4.1175 0.4980 8.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5260 -94.9388 -91.2028 -10.9098 1.8466 1.4968

JOB |

Energies

Energy Value Units
SCF Done: -821.061692632 Eh

Energy Value Units
HF -821.0616926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8461 -3.9578 0.4777 8.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6924 -95.2580 -91.6733 -10.8468 1.8414 1.5077

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