GENERAL INFO

Title: 000180110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 2 Cl 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: -2474.75372316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9673 -157.3396 -160.7502 -1.8928 -0.0011 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2474.75357112 Eh
Zero-point correction 0.104581 Eh
Thermal correction to Energy 0.123166 Eh
Thermal correction to Enthalpy 0.124110 Eh
Thermal correction to Gibbs Free Energy 0.054269 Eh
Sum of electronic and zero-point Energies -2474.648990 Eh
Sum of electronic and thermal Energies -2474.630405 Eh
Sum of electronic and thermal Enthalpies -2474.629461 Eh
Sum of electronic and thermal Free Energies -2474.699302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2322 -157.0785 -160.7510 0.9794 0.0011 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License