GENERAL INFO

Title: 000075358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Br 4 F 3 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -767.178184735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3058 3.0032 -0.0013 3.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4451 -126.9501 -134.5295 4.8872 -0.0060 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -767.178181093 Eh
Zero-point correction 0.078006 Eh
Thermal correction to Energy 0.093571 Eh
Thermal correction to Enthalpy 0.094515 Eh
Thermal correction to Gibbs Free Energy 0.031139 Eh
Sum of electronic and zero-point Energies -767.100175 Eh
Sum of electronic and thermal Energies -767.084610 Eh
Sum of electronic and thermal Enthalpies -767.083666 Eh
Sum of electronic and thermal Free Energies -767.147042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2612 -3.0222 -0.0007 3.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4018 -127.2541 -134.5295 8.8230 0.0048 0.0007

Report data Creative Commons License
This HTML file Creative Commons License