GENERAL INFO

Title: 000063101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4
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: -2300.14963175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3019 -1.8903 -0.7256 3.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5211 -116.2272 -122.5236 7.1534 2.9145 1.9142

JOB |

Energies

Energy Value Units
SCF Done: -2300.14960615 Eh
Zero-point correction 0.139675 Eh
Thermal correction to Energy 0.153976 Eh
Thermal correction to Enthalpy 0.154921 Eh
Thermal correction to Gibbs Free Energy 0.096206 Eh
Sum of electronic and zero-point Energies -2300.009931 Eh
Sum of electronic and thermal Energies -2299.995630 Eh
Sum of electronic and thermal Enthalpies -2299.994686 Eh
Sum of electronic and thermal Free Energies -2300.053400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1531 -2.0060 0.8585 3.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7603 -114.7184 -122.0608 -7.4130 3.4802 -2.8804

Report data Creative Commons License
This HTML file Creative Commons License