GENERAL INFO

Title: 000032066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1649.30129388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8373 -0.0005 -0.0621 0.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8326 -80.1012 -80.6070 -0.0008 -0.1065 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1649.30129394 Eh
Zero-point correction 0.096903 Eh
Thermal correction to Energy 0.106884 Eh
Thermal correction to Enthalpy 0.107828 Eh
Thermal correction to Gibbs Free Energy 0.060060 Eh
Sum of electronic and zero-point Energies -1649.204391 Eh
Sum of electronic and thermal Energies -1649.194410 Eh
Sum of electronic and thermal Enthalpies -1649.193466 Eh
Sum of electronic and thermal Free Energies -1649.241234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8372 -0.0004 0.0628 0.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7362 -80.1012 -80.6068 0.0005 -0.1123 0.0000

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