GENERAL INFO

Title: 000148760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1031.29997670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5273 -7.4489 -2.8411 7.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5474 -132.8256 -125.8254 -7.7775 3.4923 0.9142

JOB |

Energies

Energy Value Units
SCF Done: -1031.30003243 Eh
Zero-point correction 0.270987 Eh
Thermal correction to Energy 0.290199 Eh
Thermal correction to Enthalpy 0.291143 Eh
Thermal correction to Gibbs Free Energy 0.222982 Eh
Sum of electronic and zero-point Energies -1031.029045 Eh
Sum of electronic and thermal Energies -1031.009833 Eh
Sum of electronic and thermal Enthalpies -1031.008889 Eh
Sum of electronic and thermal Free Energies -1031.077050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3211 7.3860 3.0308 7.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0466 -131.5429 -125.5268 10.6017 -3.9017 -0.0479

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