GENERAL INFO

Title: 000067785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40968
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: -590.669046610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9419 -1.3437 -0.0088 5.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7084 -51.5251 -64.1113 -7.3615 0.0329 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -590.669045547 Eh
Zero-point correction 0.108531 Eh
Thermal correction to Energy 0.117839 Eh
Thermal correction to Enthalpy 0.118783 Eh
Thermal correction to Gibbs Free Energy 0.073870 Eh
Sum of electronic and zero-point Energies -590.560514 Eh
Sum of electronic and thermal Energies -590.551207 Eh
Sum of electronic and thermal Enthalpies -590.550263 Eh
Sum of electronic and thermal Free Energies -590.595175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9756 1.2127 0.0088 5.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6156 -52.0142 -64.1116 7.7803 -0.0316 0.0004

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