GENERAL INFO

Title: 000009964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7952
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: -623.955258597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8172 0.0949 -0.0037 6.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7086 -55.0138 -68.3303 -0.3826 -0.0062 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -623.955259684 Eh
Zero-point correction 0.118357 Eh
Thermal correction to Energy 0.127254 Eh
Thermal correction to Enthalpy 0.128198 Eh
Thermal correction to Gibbs Free Energy 0.084434 Eh
Sum of electronic and zero-point Energies -623.836902 Eh
Sum of electronic and thermal Energies -623.828006 Eh
Sum of electronic and thermal Enthalpies -623.827062 Eh
Sum of electronic and thermal Free Energies -623.870825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8176 0.0641 -0.0004 6.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5475 -55.0099 -68.3304 0.3738 0.0028 0.0010

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