GENERAL INFO

Title: 000171632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 F 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -386.705807809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 -2.4576 0.0425 2.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0599 -29.9579 -45.5513 -5.7229 -0.0866 -0.3486

JOB |

Energies

Energy Value Units
SCF Done: -386.705808052 Eh
Zero-point correction 0.119486 Eh
Thermal correction to Energy 0.126458 Eh
Thermal correction to Enthalpy 0.127402 Eh
Thermal correction to Gibbs Free Energy 0.088151 Eh
Sum of electronic and zero-point Energies -386.586323 Eh
Sum of electronic and thermal Energies -386.579350 Eh
Sum of electronic and thermal Enthalpies -386.578406 Eh
Sum of electronic and thermal Free Energies -386.617658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3733 -2.4556 0.0003 2.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0014 -30.8705 -45.5623 5.2215 0.0005 -0.0012

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