GENERAL INFO

Title: 000128908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 1 N 3 O 4
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: -1180.36743214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 0.6371 5.4422 5.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5726 -133.5785 -137.8283 -31.8319 -1.5416 0.0853

JOB |

Energies

Energy Value Units
SCF Done: -1180.36743998 Eh
Zero-point correction 0.256346 Eh
Thermal correction to Energy 0.276688 Eh
Thermal correction to Enthalpy 0.277632 Eh
Thermal correction to Gibbs Free Energy 0.206724 Eh
Sum of electronic and zero-point Energies -1180.111094 Eh
Sum of electronic and thermal Energies -1180.090752 Eh
Sum of electronic and thermal Enthalpies -1180.089808 Eh
Sum of electronic and thermal Free Energies -1180.160716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3874 0.7406 5.4058 5.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8560 -136.3522 -137.5651 -32.6644 -0.7795 -0.6001

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