GENERAL INFO

Title: 000025823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1155.47140048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 -0.0109 3.6958 3.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3801 -66.7499 -64.7597 7.9828 0.0275 -0.0151

JOB |

Energies

Energy Value Units
SCF Done: -1155.47132708 Eh
Zero-point correction 0.167525 Eh
Thermal correction to Energy 0.178092 Eh
Thermal correction to Enthalpy 0.179036 Eh
Thermal correction to Gibbs Free Energy 0.129996 Eh
Sum of electronic and zero-point Energies -1155.303802 Eh
Sum of electronic and thermal Energies -1155.293235 Eh
Sum of electronic and thermal Enthalpies -1155.292291 Eh
Sum of electronic and thermal Free Energies -1155.341331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0000 3.6961 3.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3765 -64.7532 -63.1376 7.9037 0.0000 0.0000

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