GENERAL INFO

Title: 000041521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7 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: -3753.38981288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3846 -0.8939 0.7426 2.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7403 -163.6558 -160.7516 -0.9014 -5.4814 -0.7419

JOB |

Energies

Energy Value Units
SCF Done: -3753.38987685 Eh
Zero-point correction 0.113673 Eh
Thermal correction to Energy 0.133155 Eh
Thermal correction to Enthalpy 0.134099 Eh
Thermal correction to Gibbs Free Energy 0.061214 Eh
Sum of electronic and zero-point Energies -3753.276204 Eh
Sum of electronic and thermal Energies -3753.256722 Eh
Sum of electronic and thermal Enthalpies -3753.255778 Eh
Sum of electronic and thermal Free Energies -3753.328663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3682 1.1944 0.0705 2.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7756 -161.4093 -162.4210 2.9435 4.4306 1.6091

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