GENERAL INFO

Title: /74 74_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475602
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN3
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: -462.651777883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0977 0.0331 -0.1499 2.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2063 -62.1771 -64.0723 -2.7415 -2.2415 -2.7508

JOB |

Energies

Energy Value Units
SCF Done: -462.651777883 Eh
Zero-point correction 0.195018 Eh
Thermal correction to Energy 0.206081 Eh
Thermal correction to Enthalpy 0.207025 Eh
Thermal correction to Gibbs Free Energy 0.154853 Eh
Sum of electronic and zero-point Energies -462.456760 Eh
Sum of electronic and thermal Energies -462.445697 Eh
Sum of electronic and thermal Enthalpies -462.444753 Eh
Sum of electronic and thermal Free Energies -462.496925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0977 0.0331 -0.1499 2.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2063 -62.1771 -64.0723 -2.7415 -2.2415 -2.7508

JOB |

Energies

Energy Value Units
SCF Done: -463.153836637 Eh

Energy Value Units
HF -463.1538366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1069 0.0650 -0.1437 2.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8037 -62.2815 -64.8332 -2.5867 -2.3296 -2.6562

Report data Creative Commons License
This HTML file Creative Commons License