GENERAL INFO

Title: 000038033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3
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: -1840.77304672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8390 -0.4603 -1.6662 1.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4889 -111.5978 -104.8839 6.5443 -8.8642 -0.9633

JOB |

Energies

Energy Value Units
SCF Done: -1840.77304566 Eh
Zero-point correction 0.148774 Eh
Thermal correction to Energy 0.161056 Eh
Thermal correction to Enthalpy 0.162000 Eh
Thermal correction to Gibbs Free Energy 0.108733 Eh
Sum of electronic and zero-point Energies -1840.624271 Eh
Sum of electronic and thermal Energies -1840.611990 Eh
Sum of electronic and thermal Enthalpies -1840.611045 Eh
Sum of electronic and thermal Free Energies -1840.664313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9389 0.6401 1.5499 1.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9054 -110.8787 -102.6476 -6.2357 9.0478 -1.4341

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