GENERAL INFO

Title: 000038040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25154
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: -2300.14270246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0060 -4.3331 4.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2987 -118.1559 -117.4571 -10.9028 0.0152 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -2300.14266199 Eh
Zero-point correction 0.139400 Eh
Thermal correction to Energy 0.153824 Eh
Thermal correction to Enthalpy 0.154768 Eh
Thermal correction to Gibbs Free Energy 0.094899 Eh
Sum of electronic and zero-point Energies -2300.003262 Eh
Sum of electronic and thermal Energies -2299.988838 Eh
Sum of electronic and thermal Enthalpies -2299.987894 Eh
Sum of electronic and thermal Free Energies -2300.047763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.3329 -0.0002 4.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3068 -113.5728 -116.1484 -0.0007 -11.1621 -0.0001

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