GENERAL INFO

Title: /66 66_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475404
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H15BN2
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: -447.745607378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8855 2.9970 0.4823 6.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7438 -61.1089 -72.0069 5.5847 -1.4232 -2.0069

JOB |

Energies

Energy Value Units
SCF Done: -447.745607378 Eh
Zero-point correction 0.225177 Eh
Thermal correction to Energy 0.236969 Eh
Thermal correction to Enthalpy 0.237913 Eh
Thermal correction to Gibbs Free Energy 0.186798 Eh
Sum of electronic and zero-point Energies -447.520430 Eh
Sum of electronic and thermal Energies -447.508639 Eh
Sum of electronic and thermal Enthalpies -447.507695 Eh
Sum of electronic and thermal Free Energies -447.558809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8855 2.9970 0.4823 6.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7438 -61.1089 -72.0069 5.5847 -1.4232 -2.0069

JOB |

Energies

Energy Value Units
SCF Done: -448.224911361 Eh

Energy Value Units
HF -448.2249114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7944 2.9337 0.4379 6.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4567 -61.6710 -72.4850 5.4316 -1.6001 -1.9984

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