GENERAL INFO

Title: /42 42_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474850
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN
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: -353.222089679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2124 0.0000 -0.8893 6.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9040 -51.7022 -61.2881 0.0001 -0.7530 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -353.222089679 Eh
Zero-point correction 0.179749 Eh
Thermal correction to Energy 0.188031 Eh
Thermal correction to Enthalpy 0.188975 Eh
Thermal correction to Gibbs Free Energy 0.147371 Eh
Sum of electronic and zero-point Energies -353.042340 Eh
Sum of electronic and thermal Energies -353.034059 Eh
Sum of electronic and thermal Enthalpies -353.033115 Eh
Sum of electronic and thermal Free Energies -353.074718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2124 0.0000 -0.8893 6.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9040 -51.7022 -61.2881 0.0001 -0.7530 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -353.601946746 Eh

Energy Value Units
HF -353.6019467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2133 0.0000 -0.8419 6.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1456 -52.2098 -61.7297 0.0001 -0.5587 -0.0002

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