GENERAL INFO

Title: 000074440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -707.308857627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5163 -7.5063 -0.0186 8.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0842 -74.3947 -83.1246 -16.3690 -0.0906 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -707.308844208 Eh
Zero-point correction 0.170002 Eh
Thermal correction to Energy 0.181487 Eh
Thermal correction to Enthalpy 0.182431 Eh
Thermal correction to Gibbs Free Energy 0.130941 Eh
Sum of electronic and zero-point Energies -707.138842 Eh
Sum of electronic and thermal Energies -707.127357 Eh
Sum of electronic and thermal Enthalpies -707.126413 Eh
Sum of electronic and thermal Free Energies -707.177903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3733 -7.5716 0.0162 8.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2148 -75.3215 -83.1243 15.3831 -0.0812 0.0037

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