GENERAL INFO

Title: 000035360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24471
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): PBEPBE Hirshfeld nosymm
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: -1487.40697249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1655 -1.5988 0.0048 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9818 -77.3007 -83.8276 4.1405 -0.0002 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1487.40700121 Eh
Zero-point correction 0.082596 Eh
Thermal correction to Energy 0.093331 Eh
Thermal correction to Enthalpy 0.094275 Eh
Thermal correction to Gibbs Free Energy 0.044796 Eh
Sum of electronic and zero-point Energies -1487.324405 Eh
Sum of electronic and thermal Energies -1487.313670 Eh
Sum of electronic and thermal Enthalpies -1487.312726 Eh
Sum of electronic and thermal Free Energies -1487.362205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5524 2.4626 -0.0008 3.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9832 -75.9168 -83.8283 -0.9426 -0.0017 0.0018

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