GENERAL INFO

Title: 000067574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41164
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: -1083.32539654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7529 1.3555 0.0057 6.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4176 -68.5844 -79.6815 -4.3053 -0.0069 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1083.32536793 Eh
Zero-point correction 0.108853 Eh
Thermal correction to Energy 0.119865 Eh
Thermal correction to Enthalpy 0.120810 Eh
Thermal correction to Gibbs Free Energy 0.071531 Eh
Sum of electronic and zero-point Energies -1083.216515 Eh
Sum of electronic and thermal Energies -1083.205502 Eh
Sum of electronic and thermal Enthalpies -1083.204558 Eh
Sum of electronic and thermal Free Energies -1083.253837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8874 0.0086 -0.0009 6.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7944 -70.0935 -79.6815 4.0655 -0.0008 0.0007

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