GENERAL INFO

Title: 000112804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -2074.21016080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1939 -1.9447 -0.6659 3.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6815 -90.0446 -90.2197 -2.2744 -3.3934 -2.3119

JOB |

Energies

Energy Value Units
SCF Done: -2074.21010800 Eh
Zero-point correction 0.147996 Eh
Thermal correction to Energy 0.160898 Eh
Thermal correction to Enthalpy 0.161842 Eh
Thermal correction to Gibbs Free Energy 0.106579 Eh
Sum of electronic and zero-point Energies -2074.062112 Eh
Sum of electronic and thermal Energies -2074.049210 Eh
Sum of electronic and thermal Enthalpies -2074.048266 Eh
Sum of electronic and thermal Free Energies -2074.103529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8844 -2.2778 0.5489 3.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6373 -90.7663 -87.7274 -4.7756 -0.8460 -0.4961

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