GENERAL INFO

Title: 000092598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -2108.67456908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1494 -2.8832 -0.0009 2.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6623 -83.7674 -95.1055 -1.6202 -0.0014 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -2108.67456842 Eh
Zero-point correction 0.088488 Eh
Thermal correction to Energy 0.099307 Eh
Thermal correction to Enthalpy 0.100251 Eh
Thermal correction to Gibbs Free Energy 0.048808 Eh
Sum of electronic and zero-point Energies -2108.586080 Eh
Sum of electronic and thermal Energies -2108.575261 Eh
Sum of electronic and thermal Enthalpies -2108.574317 Eh
Sum of electronic and thermal Free Energies -2108.625761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1822 -2.8813 -0.0009 2.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6468 -82.4616 -95.1055 -1.6587 -0.0014 0.0030

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