GENERAL INFO

Title: 000021277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14430
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: -2108.66836320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2022 0.1862 -0.0007 1.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7036 -82.6367 -94.2519 -0.4155 0.0011 -0.0137

JOB |

Energies

Energy Value Units
SCF Done: -2108.66836406 Eh
Zero-point correction 0.087787 Eh
Thermal correction to Energy 0.098614 Eh
Thermal correction to Enthalpy 0.099559 Eh
Thermal correction to Gibbs Free Energy 0.048197 Eh
Sum of electronic and zero-point Energies -2108.580577 Eh
Sum of electronic and thermal Energies -2108.569750 Eh
Sum of electronic and thermal Enthalpies -2108.568805 Eh
Sum of electronic and thermal Free Energies -2108.620167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2029 0.1819 -0.0010 1.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9032 -82.6273 -94.2519 -0.2682 0.0028 0.0005

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