GENERAL INFO

Title: 000097026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -2449.19225455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0082 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9864 -123.5578 -129.6766 -0.0005 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2449.19225455 Eh
Zero-point correction 0.123793 Eh
Thermal correction to Energy 0.140028 Eh
Thermal correction to Enthalpy 0.140972 Eh
Thermal correction to Gibbs Free Energy 0.077309 Eh
Sum of electronic and zero-point Energies -2449.068461 Eh
Sum of electronic and thermal Energies -2449.052227 Eh
Sum of electronic and thermal Enthalpies -2449.051282 Eh
Sum of electronic and thermal Free Energies -2449.114946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0082 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9863 -123.5577 -129.6765 -0.0001 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License