GENERAL INFO

Title: 000069899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 1 N 3 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: -723.290469048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1856 0.1437 0.0013 1.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2093 -79.6346 -81.4533 9.7558 -0.0046 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -723.290477732 Eh
Zero-point correction 0.157306 Eh
Thermal correction to Energy 0.170128 Eh
Thermal correction to Enthalpy 0.171073 Eh
Thermal correction to Gibbs Free Energy 0.117068 Eh
Sum of electronic and zero-point Energies -723.133171 Eh
Sum of electronic and thermal Energies -723.120349 Eh
Sum of electronic and thermal Enthalpies -723.119405 Eh
Sum of electronic and thermal Free Energies -723.173410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1835 -0.1605 0.0013 1.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0836 -79.9064 -81.4533 9.9013 0.0045 -0.0024

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