GENERAL INFO

Title: 000007024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 2 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: -445.813514605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4827 -2.1565 0.0255 2.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1751 -78.1414 -83.6448 3.4151 -0.0806 0.0477

JOB |

Energies

Energy Value Units
SCF Done: -445.813455629 Eh
Zero-point correction 0.091270 Eh
Thermal correction to Energy 0.101350 Eh
Thermal correction to Enthalpy 0.102294 Eh
Thermal correction to Gibbs Free Energy 0.053360 Eh
Sum of electronic and zero-point Energies -445.722185 Eh
Sum of electronic and thermal Energies -445.712106 Eh
Sum of electronic and thermal Enthalpies -445.711162 Eh
Sum of electronic and thermal Free Energies -445.760095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5587 0.5527 -0.0007 2.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9189 -79.0403 -83.6439 7.1819 -0.0027 0.0131

Report data Creative Commons License
This HTML file Creative Commons License