GENERAL INFO

Title: 000067961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 F 3 N 1
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: -1083.33200698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4204 -4.3747 0.0036 4.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8293 -63.1947 -79.7884 -0.5356 0.0009 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -1083.33190297 Eh
Zero-point correction 0.108621 Eh
Thermal correction to Energy 0.118812 Eh
Thermal correction to Enthalpy 0.119756 Eh
Thermal correction to Gibbs Free Energy 0.072727 Eh
Sum of electronic and zero-point Energies -1083.223282 Eh
Sum of electronic and thermal Energies -1083.213091 Eh
Sum of electronic and thermal Enthalpies -1083.212147 Eh
Sum of electronic and thermal Free Energies -1083.259176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3521 4.3807 -0.0003 4.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9806 -62.7395 -79.7881 -4.3939 0.0000 -0.0015

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