GENERAL INFO

Title: 000038030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25164
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: -1840.77138406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7611 -0.0014 1.4446 3.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3388 -112.0188 -104.9864 0.0185 -8.8927 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1840.77137018 Eh
Zero-point correction 0.148793 Eh
Thermal correction to Energy 0.161058 Eh
Thermal correction to Enthalpy 0.162002 Eh
Thermal correction to Gibbs Free Energy 0.108939 Eh
Sum of electronic and zero-point Energies -1840.622577 Eh
Sum of electronic and thermal Energies -1840.610313 Eh
Sum of electronic and thermal Enthalpies -1840.609368 Eh
Sum of electronic and thermal Free Energies -1840.662431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9033 -0.0012 1.1326 3.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3495 -112.0192 -102.6290 0.0120 -9.3932 -0.0119

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