GENERAL INFO

Title: 000137691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1229.18316809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1680 -2.0207 1.7878 2.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0925 -69.3364 -75.1872 2.8767 7.6043 1.2563

JOB |

Energies

Energy Value Units
SCF Done: -1229.18317307 Eh
Zero-point correction 0.135053 Eh
Thermal correction to Energy 0.145125 Eh
Thermal correction to Enthalpy 0.146069 Eh
Thermal correction to Gibbs Free Energy 0.097849 Eh
Sum of electronic and zero-point Energies -1229.048120 Eh
Sum of electronic and thermal Energies -1229.038048 Eh
Sum of electronic and thermal Enthalpies -1229.037104 Eh
Sum of electronic and thermal Free Energies -1229.085324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1090 2.1526 1.6673 2.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0342 -67.9033 -73.9193 2.5930 -7.1008 -1.4646

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