GENERAL INFO

Title: 000037804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25296
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: -1840.77201437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2039 0.0603 -2.5596 3.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6214 -108.4914 -104.3137 0.7576 1.9663 -0.8503

JOB |

Energies

Energy Value Units
SCF Done: -1840.77201101 Eh
Zero-point correction 0.148950 Eh
Thermal correction to Energy 0.162077 Eh
Thermal correction to Enthalpy 0.163021 Eh
Thermal correction to Gibbs Free Energy 0.107208 Eh
Sum of electronic and zero-point Energies -1840.623061 Eh
Sum of electronic and thermal Energies -1840.609934 Eh
Sum of electronic and thermal Enthalpies -1840.608990 Eh
Sum of electronic and thermal Free Energies -1840.664803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0614 -2.6609 -0.2881 3.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6570 -102.2877 -108.5826 -3.4681 -1.2831 -0.0621

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