GENERAL INFO

Title: 000137563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 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: -1448.12477692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.2677 0.0000 1.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3553 -74.7777 -73.4715 -0.0002 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1448.12477692 Eh
Zero-point correction 0.054928 Eh
Thermal correction to Energy 0.064600 Eh
Thermal correction to Enthalpy 0.065544 Eh
Thermal correction to Gibbs Free Energy 0.018897 Eh
Sum of electronic and zero-point Energies -1448.069849 Eh
Sum of electronic and thermal Energies -1448.060177 Eh
Sum of electronic and thermal Enthalpies -1448.059233 Eh
Sum of electronic and thermal Free Energies -1448.105879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.2677 0.0000 1.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3553 -74.1596 -73.4715 0.0002 -0.0001 -0.0001

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