GENERAL INFO

Title: 000029910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21126
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: -2222.84133142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3919 0.0012 0.0001 3.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7480 -106.5538 -110.4636 0.0022 0.0009 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2222.84133142 Eh
Zero-point correction 0.106923 Eh
Thermal correction to Energy 0.118977 Eh
Thermal correction to Enthalpy 0.119921 Eh
Thermal correction to Gibbs Free Energy 0.067344 Eh
Sum of electronic and zero-point Energies -2222.734408 Eh
Sum of electronic and thermal Energies -2222.722355 Eh
Sum of electronic and thermal Enthalpies -2222.721410 Eh
Sum of electronic and thermal Free Energies -2222.773987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3919 -0.0012 0.0001 3.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0673 -106.5538 -110.4636 0.0035 -0.0010 0.0000

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