GENERAL INFO

Title: /41 41_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474813
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BN
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: -392.486956421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7801 0.7432 -0.0699 7.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3560 -56.7853 -66.1590 -2.5615 0.2300 0.1220

JOB |

Energies

Energy Value Units
SCF Done: -392.486956421 Eh
Zero-point correction 0.207082 Eh
Thermal correction to Energy 0.217740 Eh
Thermal correction to Enthalpy 0.218684 Eh
Thermal correction to Gibbs Free Energy 0.170129 Eh
Sum of electronic and zero-point Energies -392.279874 Eh
Sum of electronic and thermal Energies -392.269217 Eh
Sum of electronic and thermal Enthalpies -392.268272 Eh
Sum of electronic and thermal Free Energies -392.316827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7801 0.7432 -0.0699 7.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3560 -56.7853 -66.1590 -2.5615 0.2299 0.1220

JOB |

Energies

Energy Value Units
SCF Done: -392.907599749 Eh

Energy Value Units
HF -392.9075997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7068 0.7847 -0.0955 7.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1780 -56.9587 -66.6478 -2.4630 0.3689 0.1445

Report data Creative Commons License
This HTML file Creative Commons License