GENERAL INFO

Title: 000063110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4
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: -2300.14512779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1032 -1.5186 -0.0002 2.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8506 -124.1480 -112.8445 7.1722 0.0018 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -2300.14509110 Eh
Zero-point correction 0.139054 Eh
Thermal correction to Energy 0.152666 Eh
Thermal correction to Enthalpy 0.153610 Eh
Thermal correction to Gibbs Free Energy 0.096744 Eh
Sum of electronic and zero-point Energies -2300.006037 Eh
Sum of electronic and thermal Energies -2299.992426 Eh
Sum of electronic and thermal Enthalpies -2299.991481 Eh
Sum of electronic and thermal Free Energies -2300.048347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9780 1.6780 0.0002 2.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0187 -122.5555 -112.8450 -7.5990 -0.0024 -0.0060

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