GENERAL INFO

Title: 000268737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5BrO3
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: -508.191490396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 0.1304 0.0419 1.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8465 -61.2897 -74.7650 -10.2114 -0.4684 0.2431

JOB |

Energies

Energy Value Units
SCF Done: -508.191491371 Eh
Zero-point correction 0.105442 Eh
Thermal correction to Energy 0.115515 Eh
Thermal correction to Enthalpy 0.116460 Eh
Thermal correction to Gibbs Free Energy 0.068103 Eh
Sum of electronic and zero-point Energies -508.086049 Eh
Sum of electronic and thermal Energies -508.075976 Eh
Sum of electronic and thermal Enthalpies -508.075032 Eh
Sum of electronic and thermal Free Energies -508.123388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3832 -0.1231 0.0007 1.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7414 -61.1619 -74.7604 -10.2600 0.0072 0.0025

Report data Creative Commons License
This HTML file Creative Commons License