GENERAL INFO

Title: 000170681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -1993.25549997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0206 0.2286 -0.6041 1.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3328 -71.1678 -74.7627 2.0585 0.2189 0.0401

JOB |

Energies

Energy Value Units
SCF Done: -1993.25548374 Eh
Zero-point correction 0.046850 Eh
Thermal correction to Energy 0.055953 Eh
Thermal correction to Enthalpy 0.056897 Eh
Thermal correction to Gibbs Free Energy 0.009377 Eh
Sum of electronic and zero-point Energies -1993.208634 Eh
Sum of electronic and thermal Energies -1993.199531 Eh
Sum of electronic and thermal Enthalpies -1993.198587 Eh
Sum of electronic and thermal Free Energies -1993.246106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0311 -0.1830 -0.6019 1.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4898 -71.0099 -74.7719 1.7620 -0.2227 -0.0733

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