GENERAL INFO

Title: 000272693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl2F5
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: -1689.27236294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3169 -1.0997 -1.3896 2.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4384 -95.2690 -95.8662 -0.3753 0.4999 -0.7115

JOB |

Energies

Energy Value Units
SCF Done: -1689.27236695 Eh
Zero-point correction 0.130060 Eh
Thermal correction to Energy 0.145390 Eh
Thermal correction to Enthalpy 0.146335 Eh
Thermal correction to Gibbs Free Energy 0.086915 Eh
Sum of electronic and zero-point Energies -1689.142307 Eh
Sum of electronic and thermal Energies -1689.126976 Eh
Sum of electronic and thermal Enthalpies -1689.126032 Eh
Sum of electronic and thermal Free Energies -1689.185452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1192 1.1273 -1.6559 2.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4404 -94.4340 -96.1183 -1.1936 -0.2610 0.1881

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