GENERAL INFO

Title: 000075962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -663.187142346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8129 2.1060 -0.4760 3.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5871 -64.0078 -70.2506 -2.4385 0.8887 -0.6476

JOB |

Energies

Energy Value Units
SCF Done: -663.187152546 Eh
Zero-point correction 0.146113 Eh
Thermal correction to Energy 0.157524 Eh
Thermal correction to Enthalpy 0.158468 Eh
Thermal correction to Gibbs Free Energy 0.105710 Eh
Sum of electronic and zero-point Energies -663.041039 Eh
Sum of electronic and thermal Energies -663.029629 Eh
Sum of electronic and thermal Enthalpies -663.028684 Eh
Sum of electronic and thermal Free Energies -663.081443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7736 2.1401 -0.5491 3.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3560 -63.6892 -70.2210 -2.4448 0.9196 -0.8677

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