GENERAL INFO

Title: 000090965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -2187.17798420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7019 0.9695 -0.0731 1.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4697 -110.7982 -99.1565 -7.1267 -3.9572 -5.4201

JOB |

Energies

Energy Value Units
SCF Done: -2187.17794954 Eh
Zero-point correction 0.144707 Eh
Thermal correction to Energy 0.158006 Eh
Thermal correction to Enthalpy 0.158950 Eh
Thermal correction to Gibbs Free Energy 0.101890 Eh
Sum of electronic and zero-point Energies -2187.033242 Eh
Sum of electronic and thermal Energies -2187.019944 Eh
Sum of electronic and thermal Enthalpies -2187.018999 Eh
Sum of electronic and thermal Free Energies -2187.076059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6234 -1.0785 -0.2084 1.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3929 -110.8114 -96.8097 -9.8464 0.7679 0.1141

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