GENERAL INFO

Title: 000093651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 8 Br 6 O 4
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: -1146.71707585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0323 -2.0674 2.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6183 -217.8357 -232.2839 0.0236 0.0098 0.4090

JOB |

Energies

Energy Value Units
SCF Done: -1146.71710332 Eh
Zero-point correction 0.221616 Eh
Thermal correction to Energy 0.251295 Eh
Thermal correction to Enthalpy 0.252239 Eh
Thermal correction to Gibbs Free Energy 0.148135 Eh
Sum of electronic and zero-point Energies -1146.495487 Eh
Sum of electronic and thermal Energies -1146.465808 Eh
Sum of electronic and thermal Enthalpies -1146.464864 Eh
Sum of electronic and thermal Free Energies -1146.568969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.1538 -2.0622 2.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6176 -217.8481 -233.3916 -0.0097 0.0052 -0.5708

Report data Creative Commons License
This HTML file Creative Commons License