GENERAL INFO

Title: 000123523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 2
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: -1071.99401558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 -0.0001 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2667 -47.1922 -47.1922 -0.0012 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1071.99401272 Eh
Zero-point correction 0.019950 Eh
Thermal correction to Energy 0.026429 Eh
Thermal correction to Enthalpy 0.027373 Eh
Thermal correction to Gibbs Free Energy -0.005031 Eh
Sum of electronic and zero-point Energies -1071.974063 Eh
Sum of electronic and thermal Energies -1071.967584 Eh
Sum of electronic and thermal Enthalpies -1071.966640 Eh
Sum of electronic and thermal Free Energies -1071.999044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0005 0.0000 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1922 -47.1739 -37.2849 0.0008 -0.0182 -0.4264

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