GENERAL INFO

Title: 000069616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 4 F 2 O 2
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: -2305.03371953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -2.2113 -0.0013 2.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3332 -85.6546 -91.2360 0.0008 2.4559 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -2305.03372637 Eh
Zero-point correction 0.054187 Eh
Thermal correction to Energy 0.066573 Eh
Thermal correction to Enthalpy 0.067517 Eh
Thermal correction to Gibbs Free Energy 0.014529 Eh
Sum of electronic and zero-point Energies -2304.979539 Eh
Sum of electronic and thermal Energies -2304.967154 Eh
Sum of electronic and thermal Enthalpies -2304.966209 Eh
Sum of electronic and thermal Free Energies -2305.019197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 2.2108 0.0020 2.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8941 -85.3656 -90.6741 0.0004 -2.3790 0.0063

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