GENERAL INFO

Title: 000241493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12Cl2
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: -1155.46200733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1260 0.0062 2.1030 2.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4233 -66.8521 -63.4063 0.0083 3.0449 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1155.46196274 Eh
Zero-point correction 0.165986 Eh
Thermal correction to Energy 0.176610 Eh
Thermal correction to Enthalpy 0.177554 Eh
Thermal correction to Gibbs Free Energy 0.130688 Eh
Sum of electronic and zero-point Energies -1155.295977 Eh
Sum of electronic and thermal Energies -1155.285353 Eh
Sum of electronic and thermal Enthalpies -1155.284409 Eh
Sum of electronic and thermal Free Energies -1155.331275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4759 0.0001 1.6763 2.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0536 -66.8519 -62.0845 -0.0001 1.7853 -0.0007

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