GENERAL INFO

Title: /15 15_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474209
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8B2N4
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: -463.559898639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8667 0.0001 -1.7272 7.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4897 -60.3526 -67.6113 -0.0008 -1.3354 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -463.559898639 Eh
Zero-point correction 0.144719 Eh
Thermal correction to Energy 0.153979 Eh
Thermal correction to Enthalpy 0.154923 Eh
Thermal correction to Gibbs Free Energy 0.109430 Eh
Sum of electronic and zero-point Energies -463.415180 Eh
Sum of electronic and thermal Energies -463.405920 Eh
Sum of electronic and thermal Enthalpies -463.404976 Eh
Sum of electronic and thermal Free Energies -463.450469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8667 0.0001 -1.7272 7.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4897 -60.3526 -67.6113 -0.0008 -1.3354 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -464.062562547 Eh

Energy Value Units
HF -464.0625625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6191 0.0001 -1.7143 6.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0443 -60.9309 -68.2651 -0.0008 -1.1945 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License