GENERAL INFO

Title: /37 38_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474709
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H12BN3
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: -652.889269003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6509 -7.7185 -0.9720 9.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6678 -107.3846 -97.3367 -17.8703 -1.2036 -5.4535

JOB |

Energies

Energy Value Units
SCF Done: -652.889269003 Eh
Zero-point correction 0.221970 Eh
Thermal correction to Energy 0.234457 Eh
Thermal correction to Enthalpy 0.235401 Eh
Thermal correction to Gibbs Free Energy 0.182380 Eh
Sum of electronic and zero-point Energies -652.667299 Eh
Sum of electronic and thermal Energies -652.654812 Eh
Sum of electronic and thermal Enthalpies -652.653868 Eh
Sum of electronic and thermal Free Energies -652.706889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6509 -7.7185 -0.9720 9.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6677 -107.3846 -97.3367 -17.8703 -1.2036 -5.4535

JOB |

Energies

Energy Value Units
SCF Done: -653.585716089 Eh

Energy Value Units
HF -653.5857161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6009 -7.5120 -0.9396 8.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7197 -107.0500 -97.6060 -17.3976 -1.1893 -5.4881

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