GENERAL INFO

Title: 000014056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1956.45454964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1128 -0.0874 0.0081 0.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8007 -68.0615 -68.7859 1.8014 -0.1256 -0.0336

JOB |

Energies

Energy Value Units
SCF Done: -1956.45454559 Eh
Zero-point correction 0.065509 Eh
Thermal correction to Energy 0.074140 Eh
Thermal correction to Enthalpy 0.075084 Eh
Thermal correction to Gibbs Free Energy 0.029792 Eh
Sum of electronic and zero-point Energies -1956.389037 Eh
Sum of electronic and thermal Energies -1956.380405 Eh
Sum of electronic and thermal Enthalpies -1956.379461 Eh
Sum of electronic and thermal Free Energies -1956.424753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1117 -0.0892 -0.0005 0.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8237 -68.0177 -68.7864 -1.6720 0.0595 -0.0269

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