GENERAL INFO

Title: 000006922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -623.954200853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1252 -2.1216 0.0068 3.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2131 -49.5596 -68.3847 -0.7598 0.0009 -0.0178

JOB |

Energies

Energy Value Units
SCF Done: -623.954197763 Eh
Zero-point correction 0.118433 Eh
Thermal correction to Energy 0.127263 Eh
Thermal correction to Enthalpy 0.128207 Eh
Thermal correction to Gibbs Free Energy 0.084820 Eh
Sum of electronic and zero-point Energies -623.835765 Eh
Sum of electronic and thermal Energies -623.826935 Eh
Sum of electronic and thermal Enthalpies -623.825991 Eh
Sum of electronic and thermal Free Energies -623.869377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1412 2.0980 -0.0016 3.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3662 -49.6652 -68.3847 0.4648 -0.0059 -0.0013

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