GENERAL INFO

Title: 000038029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25165
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: -1840.77038735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6566 0.0011 1.6447 1.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1461 -112.0534 -106.9079 -0.0030 -1.4725 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1840.77038135 Eh
Zero-point correction 0.148885 Eh
Thermal correction to Energy 0.162052 Eh
Thermal correction to Enthalpy 0.162997 Eh
Thermal correction to Gibbs Free Energy 0.106688 Eh
Sum of electronic and zero-point Energies -1840.621496 Eh
Sum of electronic and thermal Energies -1840.608329 Eh
Sum of electronic and thermal Enthalpies -1840.607385 Eh
Sum of electronic and thermal Free Energies -1840.663694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7361 0.0007 -1.6105 1.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3746 -112.0533 -106.1680 0.0018 -2.5302 -0.0032

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