GENERAL INFO

Title: /B3LYP 2_C3H5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478962
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C14H5B12N11
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1438.13779031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1816 0.4176 1.7838 5.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.8963 -318.0746 -315.4111 1.9585 7.3735 0.1779

JOB |

Energies

Energy Value Units
SCF Done: -1438.13779031 Eh
Zero-point correction 0.228201 Eh
Thermal correction to Energy 0.263098 Eh
Thermal correction to Enthalpy 0.264042 Eh
Thermal correction to Gibbs Free Energy 0.163489 Eh
Sum of electronic and zero-point Energies -1437.909590 Eh
Sum of electronic and thermal Energies -1437.874692 Eh
Sum of electronic and thermal Enthalpies -1437.873748 Eh
Sum of electronic and thermal Free Energies -1437.974301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1816 0.4176 1.7838 5.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.8963 -318.0746 -315.4111 1.9585 7.3735 0.1779

Report data Creative Commons License
This HTML file Creative Commons License