GENERAL INFO

Title: 000109086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -1613.61076756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4117 -0.7101 -0.4014 2.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5708 -74.3098 -76.9312 -1.0042 -0.5114 0.0985

JOB |

Energies

Energy Value Units
SCF Done: -1613.61076950 Eh
Zero-point correction 0.134391 Eh
Thermal correction to Energy 0.145675 Eh
Thermal correction to Enthalpy 0.146619 Eh
Thermal correction to Gibbs Free Energy 0.094966 Eh
Sum of electronic and zero-point Energies -1613.476379 Eh
Sum of electronic and thermal Energies -1613.465094 Eh
Sum of electronic and thermal Enthalpies -1613.464150 Eh
Sum of electronic and thermal Free Energies -1613.515803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4162 -0.6617 -0.4530 2.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5320 -74.3312 -76.8859 -1.5417 -0.8264 0.1836

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