GENERAL INFO

Title: 000051122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 O 1
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: -2374.10321674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4499 1.7615 0.0002 1.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5675 -121.3071 -126.6384 -0.6846 0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2374.10320635 Eh
Zero-point correction 0.122384 Eh
Thermal correction to Energy 0.136536 Eh
Thermal correction to Enthalpy 0.137480 Eh
Thermal correction to Gibbs Free Energy 0.079884 Eh
Sum of electronic and zero-point Energies -2373.980822 Eh
Sum of electronic and thermal Energies -2373.966670 Eh
Sum of electronic and thermal Enthalpies -2373.965726 Eh
Sum of electronic and thermal Free Energies -2374.023322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4772 1.7544 0.0002 1.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3943 -121.1223 -126.6383 -0.1940 0.0005 0.0004

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