GENERAL INFO

Title: 000024787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 2 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: -677.211554057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5174 -5.8175 -1.5250 6.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4002 -69.4570 -74.6098 12.1564 4.5350 -4.2919

JOB |

Energies

Energy Value Units
SCF Done: -677.211553787 Eh
Zero-point correction 0.163679 Eh
Thermal correction to Energy 0.175804 Eh
Thermal correction to Enthalpy 0.176748 Eh
Thermal correction to Gibbs Free Energy 0.124415 Eh
Sum of electronic and zero-point Energies -677.047875 Eh
Sum of electronic and thermal Energies -677.035750 Eh
Sum of electronic and thermal Enthalpies -677.034806 Eh
Sum of electronic and thermal Free Energies -677.087139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5743 5.7875 1.6162 6.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3104 -69.9095 -74.6593 -11.6887 -4.3664 -4.2009

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