GENERAL INFO

Title: 000009481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6034
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: -1487.40936902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2229 -1.6797 -0.0011 2.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3168 -74.6302 -83.8725 1.1173 -0.0077 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1487.40937279 Eh
Zero-point correction 0.082607 Eh
Thermal correction to Energy 0.092517 Eh
Thermal correction to Enthalpy 0.093461 Eh
Thermal correction to Gibbs Free Energy 0.046096 Eh
Sum of electronic and zero-point Energies -1487.326766 Eh
Sum of electronic and thermal Energies -1487.316856 Eh
Sum of electronic and thermal Enthalpies -1487.315911 Eh
Sum of electronic and thermal Free Energies -1487.363277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1585 -1.7248 -0.0006 2.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4057 -74.1521 -83.8728 -0.1789 -0.0016 0.0007

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