GENERAL INFO

Title: 000033100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22035
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: -1381.39680299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9982 0.9224 -1.1011 2.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4523 -95.5594 -94.8842 5.4648 7.9430 3.0498

JOB |

Energies

Energy Value Units
SCF Done: -1381.39677630 Eh
Zero-point correction 0.158949 Eh
Thermal correction to Energy 0.170632 Eh
Thermal correction to Enthalpy 0.171576 Eh
Thermal correction to Gibbs Free Energy 0.119719 Eh
Sum of electronic and zero-point Energies -1381.237827 Eh
Sum of electronic and thermal Energies -1381.226144 Eh
Sum of electronic and thermal Enthalpies -1381.225200 Eh
Sum of electronic and thermal Free Energies -1381.277057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8835 -0.6552 1.4421 2.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3481 -87.8260 -97.7609 -9.8328 -2.7574 2.1589

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