GENERAL INFO

Title: 000080428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1953.95364769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1738 -0.0158 -0.0116 2.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4015 -64.3210 -67.8978 0.0296 0.0037 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1953.95364740 Eh
Zero-point correction 0.019044 Eh
Thermal correction to Energy 0.026779 Eh
Thermal correction to Enthalpy 0.027723 Eh
Thermal correction to Gibbs Free Energy -0.015728 Eh
Sum of electronic and zero-point Energies -1953.934603 Eh
Sum of electronic and thermal Energies -1953.926869 Eh
Sum of electronic and thermal Enthalpies -1953.925925 Eh
Sum of electronic and thermal Free Energies -1953.969375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1739 0.0007 -0.0007 2.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0766 -64.3207 -67.8978 -0.0013 0.0010 0.0000

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