GENERAL INFO

Title: 000004563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 4 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: -664.015167785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0904 -1.4067 1.5747 2.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7237 -137.7267 -141.7804 -5.9228 1.6929 -0.1732

JOB |

Energies

Energy Value Units
SCF Done: -664.015159892 Eh
Zero-point correction 0.144056 Eh
Thermal correction to Energy 0.161800 Eh
Thermal correction to Enthalpy 0.162744 Eh
Thermal correction to Gibbs Free Energy 0.092562 Eh
Sum of electronic and zero-point Energies -663.871104 Eh
Sum of electronic and thermal Energies -663.853360 Eh
Sum of electronic and thermal Enthalpies -663.852416 Eh
Sum of electronic and thermal Free Energies -663.922598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9075 2.1879 -0.6343 2.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5693 -136.4463 -141.2903 4.7250 -0.3253 2.1003

Report data Creative Commons License
This HTML file Creative Commons License