GENERAL INFO

Title: 000145730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1381.40430433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9428 0.0012 0.0001 4.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0349 -83.9683 -97.5255 0.0025 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1381.40430433 Eh
Zero-point correction 0.160109 Eh
Thermal correction to Energy 0.171272 Eh
Thermal correction to Enthalpy 0.172216 Eh
Thermal correction to Gibbs Free Energy 0.122091 Eh
Sum of electronic and zero-point Energies -1381.244195 Eh
Sum of electronic and thermal Energies -1381.233033 Eh
Sum of electronic and thermal Enthalpies -1381.232088 Eh
Sum of electronic and thermal Free Energies -1381.282213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9428 0.0000 0.0001 4.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1065 -83.9683 -97.5255 -0.0001 0.0002 0.0003

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