GENERAL INFO

Title: 000051376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32341
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: -2449.21068043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0797 -0.9026 0.0002 3.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5846 -128.9873 -131.9960 -8.5184 0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2449.21066585 Eh
Zero-point correction 0.125229 Eh
Thermal correction to Energy 0.140586 Eh
Thermal correction to Enthalpy 0.141530 Eh
Thermal correction to Gibbs Free Energy 0.080975 Eh
Sum of electronic and zero-point Energies -2449.085437 Eh
Sum of electronic and thermal Energies -2449.070080 Eh
Sum of electronic and thermal Enthalpies -2449.069135 Eh
Sum of electronic and thermal Free Energies -2449.129691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9792 1.1939 0.0002 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5101 -127.0336 -131.9979 -9.6792 -0.0009 0.0004

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