GENERAL INFO

Title: 000075400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 1 N 2 O 2
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: -590.668127560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3816 -3.8248 -0.0061 6.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7735 -56.1425 -64.1430 10.2046 -0.0242 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -590.668134307 Eh
Zero-point correction 0.108476 Eh
Thermal correction to Energy 0.117801 Eh
Thermal correction to Enthalpy 0.118745 Eh
Thermal correction to Gibbs Free Energy 0.073758 Eh
Sum of electronic and zero-point Energies -590.559658 Eh
Sum of electronic and thermal Energies -590.550334 Eh
Sum of electronic and thermal Enthalpies -590.549390 Eh
Sum of electronic and thermal Free Energies -590.594377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4601 3.7118 0.0061 6.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5202 -56.6541 -64.1430 -10.3179 0.0235 0.0001

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