GENERAL INFO

Title: 000082108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Br 2 F 3
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: -594.203914555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9898 -1.7735 0.0052 3.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1209 -80.8419 -89.4997 1.7116 -0.0011 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -594.204030745 Eh
Zero-point correction 0.081573 Eh
Thermal correction to Energy 0.092807 Eh
Thermal correction to Enthalpy 0.093751 Eh
Thermal correction to Gibbs Free Energy 0.041547 Eh
Sum of electronic and zero-point Energies -594.122457 Eh
Sum of electronic and thermal Energies -594.111224 Eh
Sum of electronic and thermal Enthalpies -594.110280 Eh
Sum of electronic and thermal Free Energies -594.162484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8465 -2.9454 -0.0012 3.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7720 -82.6676 -89.5000 3.1205 0.0009 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License