GENERAL INFO

Title: 000007375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4475
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: -623.952623019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5040 0.6605 -0.0094 5.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9249 -52.6665 -68.3178 -5.6215 0.0254 -0.0191

JOB |

Energies

Energy Value Units
SCF Done: -623.952635817 Eh
Zero-point correction 0.118404 Eh
Thermal correction to Energy 0.127296 Eh
Thermal correction to Enthalpy 0.128241 Eh
Thermal correction to Gibbs Free Energy 0.084621 Eh
Sum of electronic and zero-point Energies -623.834232 Eh
Sum of electronic and thermal Energies -623.825339 Eh
Sum of electronic and thermal Enthalpies -623.824395 Eh
Sum of electronic and thermal Free Energies -623.868014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5170 -0.5405 -0.0038 5.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7131 -52.9732 -68.3180 -5.4241 -0.0122 0.0070

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