GENERAL INFO

Title: 000091602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 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: -2222.84151087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3161 -0.9368 0.0000 1.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4105 -111.4634 -110.4022 -5.1866 0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2222.84142968 Eh
Zero-point correction 0.106013 Eh
Thermal correction to Energy 0.118272 Eh
Thermal correction to Enthalpy 0.119216 Eh
Thermal correction to Gibbs Free Energy 0.065572 Eh
Sum of electronic and zero-point Energies -2222.735416 Eh
Sum of electronic and thermal Energies -2222.723158 Eh
Sum of electronic and thermal Enthalpies -2222.722214 Eh
Sum of electronic and thermal Free Energies -2222.775857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2374 1.5985 0.0000 1.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8170 -100.5136 -110.4008 -4.8610 -0.0001 0.0005

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