GENERAL INFO

Title: 000055137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 O 1
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: -2374.10291546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 0.5865 0.0000 0.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4235 -123.3076 -126.6354 5.4583 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2374.10290767 Eh
Zero-point correction 0.122344 Eh
Thermal correction to Energy 0.136494 Eh
Thermal correction to Enthalpy 0.137439 Eh
Thermal correction to Gibbs Free Energy 0.079848 Eh
Sum of electronic and zero-point Energies -2373.980564 Eh
Sum of electronic and thermal Energies -2373.966413 Eh
Sum of electronic and thermal Enthalpies -2373.965469 Eh
Sum of electronic and thermal Free Energies -2374.023060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0957 -0.5933 0.0000 0.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0214 -122.7458 -126.6351 -5.3340 -0.0002 0.0000

Report data Creative Commons License
This HTML file Creative Commons License