GENERAL INFO

Title: 000091631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6
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: -3218.89319038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5217 -0.9188 0.0010 1.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1914 -146.4667 -146.2216 -0.8291 0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3218.89319116 Eh
Zero-point correction 0.119775 Eh
Thermal correction to Energy 0.135992 Eh
Thermal correction to Enthalpy 0.136936 Eh
Thermal correction to Gibbs Free Energy 0.073899 Eh
Sum of electronic and zero-point Energies -3218.773416 Eh
Sum of electronic and thermal Energies -3218.757199 Eh
Sum of electronic and thermal Enthalpies -3218.756255 Eh
Sum of electronic and thermal Free Energies -3218.819292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5172 -0.9215 0.0010 1.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9767 -146.2932 -146.2216 -1.0503 0.0011 0.0000

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