GENERAL INFO

Title: 000014089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9559
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: -1229.17983838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4124 0.2290 -0.0442 1.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8420 -79.4318 -70.8797 -1.2294 -1.5371 -8.9933

JOB |

Energies

Energy Value Units
SCF Done: -1229.17982560 Eh
Zero-point correction 0.136309 Eh
Thermal correction to Energy 0.145936 Eh
Thermal correction to Enthalpy 0.146880 Eh
Thermal correction to Gibbs Free Energy 0.098840 Eh
Sum of electronic and zero-point Energies -1229.043517 Eh
Sum of electronic and thermal Energies -1229.033890 Eh
Sum of electronic and thermal Enthalpies -1229.032945 Eh
Sum of electronic and thermal Free Energies -1229.080985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4099 -0.2230 0.1085 1.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5944 -84.9420 -65.1530 2.6738 0.5359 -0.0172

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