GENERAL INFO

Title: 000070509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 F 1 O 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: -532.212469711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6759 -2.3294 0.0001 2.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2455 -69.3862 -72.7607 -5.7373 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -532.212479162 Eh
Zero-point correction 0.094019 Eh
Thermal correction to Energy 0.103698 Eh
Thermal correction to Enthalpy 0.104642 Eh
Thermal correction to Gibbs Free Energy 0.057279 Eh
Sum of electronic and zero-point Energies -532.118460 Eh
Sum of electronic and thermal Energies -532.108782 Eh
Sum of electronic and thermal Enthalpies -532.107837 Eh
Sum of electronic and thermal Free Energies -532.155200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3296 1.6755 0.0001 2.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8387 -72.0164 -72.7604 -7.1965 0.0000 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License