GENERAL INFO

Title: 000091651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58951
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: -2222.84702231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7242 -1.2568 0.0000 3.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1119 -105.2621 -110.4024 -5.1406 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2222.84699342 Eh
Zero-point correction 0.106538 Eh
Thermal correction to Energy 0.118677 Eh
Thermal correction to Enthalpy 0.119622 Eh
Thermal correction to Gibbs Free Energy 0.066746 Eh
Sum of electronic and zero-point Energies -2222.740456 Eh
Sum of electronic and thermal Energies -2222.728316 Eh
Sum of electronic and thermal Enthalpies -2222.727372 Eh
Sum of electronic and thermal Free Energies -2222.780247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4021 1.7971 0.0000 2.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4753 -102.4285 -110.4008 -5.8667 0.0000 0.0000

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