GENERAL INFO

Title: 000035361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 F 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: -1487.41168576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9119 -0.1009 0.0016 1.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0097 -81.5046 -83.8365 0.2614 -0.0026 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1487.41169105 Eh
Zero-point correction 0.082431 Eh
Thermal correction to Energy 0.093313 Eh
Thermal correction to Enthalpy 0.094257 Eh
Thermal correction to Gibbs Free Energy 0.043099 Eh
Sum of electronic and zero-point Energies -1487.329260 Eh
Sum of electronic and thermal Energies -1487.318378 Eh
Sum of electronic and thermal Enthalpies -1487.317434 Eh
Sum of electronic and thermal Free Energies -1487.368592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9134 -0.0661 -0.0001 1.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2007 -81.4953 -83.8365 0.1831 -0.0008 -0.0002

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