GENERAL INFO

Title: 000018854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1995.72277077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -0.2780 0.1028 0.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2906 -79.9897 -77.3088 -1.7055 -4.4238 1.2116

JOB |

Energies

Energy Value Units
SCF Done: -1995.72281293 Eh
Zero-point correction 0.094629 Eh
Thermal correction to Energy 0.104385 Eh
Thermal correction to Enthalpy 0.105329 Eh
Thermal correction to Gibbs Free Energy 0.057145 Eh
Sum of electronic and zero-point Energies -1995.628184 Eh
Sum of electronic and thermal Energies -1995.618428 Eh
Sum of electronic and thermal Enthalpies -1995.617484 Eh
Sum of electronic and thermal Free Energies -1995.665668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.2962 -0.0030 0.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0678 -80.4491 -76.0640 -0.0072 -4.6396 0.0033

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