GENERAL INFO

Title: /33 33_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474620
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H14BF3N2
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: -898.683880002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3503 2.6699 -2.6651 9.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0456 -98.4332 -104.8463 2.1382 -13.3565 5.1007

JOB |

Energies

Energy Value Units
SCF Done: -898.683880002 Eh
Zero-point correction 0.250275 Eh
Thermal correction to Energy 0.266041 Eh
Thermal correction to Enthalpy 0.266986 Eh
Thermal correction to Gibbs Free Energy 0.205237 Eh
Sum of electronic and zero-point Energies -898.433605 Eh
Sum of electronic and thermal Energies -898.417839 Eh
Sum of electronic and thermal Enthalpies -898.416894 Eh
Sum of electronic and thermal Free Energies -898.478643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3503 2.6699 -2.6650 9.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0456 -98.4332 -104.8463 2.1382 -13.3565 5.1007

JOB |

Energies

Energy Value Units
SCF Done: -899.685390352 Eh

Energy Value Units
HF -899.6853904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3168 2.5579 -2.5694 9.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4172 -99.2345 -105.2694 2.2240 -13.4613 5.0105

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