GENERAL INFO

Title: 000005943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -1877.92672237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0005 0.0012 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5788 -55.5792 -55.5794 -0.0016 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1877.92671604 Eh
Zero-point correction 0.008570 Eh
Thermal correction to Energy 0.014451 Eh
Thermal correction to Enthalpy 0.015396 Eh
Thermal correction to Gibbs Free Energy -0.022709 Eh
Sum of electronic and zero-point Energies -1877.918146 Eh
Sum of electronic and thermal Energies -1877.912265 Eh
Sum of electronic and thermal Enthalpies -1877.911321 Eh
Sum of electronic and thermal Free Energies -1877.949425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0005 0.0012 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5779 -55.5805 -55.5794 0.0004 0.0005 0.0000

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