GENERAL INFO

Title: 000180107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 2 Cl 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: -1556.01095896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5260 1.4431 0.0002 2.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2468 -132.7037 -137.7001 -9.8438 0.0011 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1556.01092052 Eh
Zero-point correction 0.124082 Eh
Thermal correction to Energy 0.139986 Eh
Thermal correction to Enthalpy 0.140930 Eh
Thermal correction to Gibbs Free Energy 0.077691 Eh
Sum of electronic and zero-point Energies -1555.886839 Eh
Sum of electronic and thermal Energies -1555.870934 Eh
Sum of electronic and thermal Enthalpies -1555.869990 Eh
Sum of electronic and thermal Free Energies -1555.933230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6808 1.2620 -0.0002 2.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5698 -128.6234 -137.7019 8.8788 0.0010 0.0003

Report data Creative Commons License
This HTML file Creative Commons License