GENERAL INFO

Title: 000009497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 1 N 1 O 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: -538.763063784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8834 0.5564 -0.0801 1.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7891 -52.8023 -66.4626 3.3869 0.0586 0.2629

JOB |

Energies

Energy Value Units
SCF Done: -538.763058534 Eh
Zero-point correction 0.142540 Eh
Thermal correction to Energy 0.152699 Eh
Thermal correction to Enthalpy 0.153643 Eh
Thermal correction to Gibbs Free Energy 0.106426 Eh
Sum of electronic and zero-point Energies -538.620518 Eh
Sum of electronic and thermal Energies -538.610360 Eh
Sum of electronic and thermal Enthalpies -538.609416 Eh
Sum of electronic and thermal Free Energies -538.656632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8833 0.5624 0.0045 1.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0388 -52.8261 -66.4714 -3.4900 -0.0135 -0.0226

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