GENERAL INFO

Title: 000089166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58247
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: -663.187725222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3506 -0.9308 -2.7145 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8457 -65.8911 -66.7524 -2.9114 -6.3706 -0.9572

JOB |

Energies

Energy Value Units
SCF Done: -663.187718199 Eh
Zero-point correction 0.146576 Eh
Thermal correction to Energy 0.157569 Eh
Thermal correction to Enthalpy 0.158514 Eh
Thermal correction to Gibbs Free Energy 0.109188 Eh
Sum of electronic and zero-point Energies -663.041142 Eh
Sum of electronic and thermal Energies -663.030149 Eh
Sum of electronic and thermal Enthalpies -663.029205 Eh
Sum of electronic and thermal Free Energies -663.078530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3514 -0.8735 2.7328 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0064 -65.9748 -66.6994 2.5860 -5.9722 1.0995

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