GENERAL INFO

Title: 000107314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1191.08193731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9129 -0.8184 0.5331 3.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4704 -66.8796 -63.9636 -0.9208 -1.0238 -1.5043

JOB |

Energies

Energy Value Units
SCF Done: -1191.08191450 Eh
Zero-point correction 0.131019 Eh
Thermal correction to Energy 0.138768 Eh
Thermal correction to Enthalpy 0.139712 Eh
Thermal correction to Gibbs Free Energy 0.098209 Eh
Sum of electronic and zero-point Energies -1190.950896 Eh
Sum of electronic and thermal Energies -1190.943146 Eh
Sum of electronic and thermal Enthalpies -1190.942202 Eh
Sum of electronic and thermal Free Energies -1190.983705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9442 -0.7143 0.5103 3.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7996 -67.1236 -63.7267 -0.4889 -1.4958 -1.1443

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