GENERAL INFO

Title: 000244822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Cl2
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: -1269.58869371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2101 -1.4281 2.0900 3.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4660 -82.6038 -75.6053 0.5247 4.9200 -0.0594

JOB |

Energies

Energy Value Units
SCF Done: -1269.58866065 Eh
Zero-point correction 0.187849 Eh
Thermal correction to Energy 0.198066 Eh
Thermal correction to Enthalpy 0.199010 Eh
Thermal correction to Gibbs Free Energy 0.150749 Eh
Sum of electronic and zero-point Energies -1269.400811 Eh
Sum of electronic and thermal Energies -1269.390595 Eh
Sum of electronic and thermal Enthalpies -1269.389651 Eh
Sum of electronic and thermal Free Energies -1269.437912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2765 -1.3660 2.0599 3.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4684 -82.4314 -75.0250 1.4884 3.2075 0.0722

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