GENERAL INFO

Title: 000184327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -799.369870930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8181 6.9384 -0.6254 7.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7588 -81.0525 -92.6285 -13.9536 2.1427 0.0986

JOB |

Energies

Energy Value Units
SCF Done: -799.369871623 Eh
Zero-point correction 0.169406 Eh
Thermal correction to Energy 0.183121 Eh
Thermal correction to Enthalpy 0.184065 Eh
Thermal correction to Gibbs Free Energy 0.127175 Eh
Sum of electronic and zero-point Energies -799.200465 Eh
Sum of electronic and thermal Energies -799.186750 Eh
Sum of electronic and thermal Enthalpies -799.185806 Eh
Sum of electronic and thermal Free Energies -799.242697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7098 7.0094 -0.0169 7.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1433 -81.8405 -92.5042 14.4710 -0.0444 0.0326

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