GENERAL INFO

Title: 000128242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1220.89781401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9299 10.3031 -0.9661 10.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5114 -143.4533 -144.2712 17.4143 -13.3423 -0.9926

JOB |

Energies

Energy Value Units
SCF Done: -1220.89782318 Eh
Zero-point correction 0.309877 Eh
Thermal correction to Energy 0.331861 Eh
Thermal correction to Enthalpy 0.332805 Eh
Thermal correction to Gibbs Free Energy 0.257024 Eh
Sum of electronic and zero-point Energies -1220.587946 Eh
Sum of electronic and thermal Energies -1220.565962 Eh
Sum of electronic and thermal Enthalpies -1220.565018 Eh
Sum of electronic and thermal Free Energies -1220.640799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8032 10.3480 -0.8549 10.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0577 -142.9917 -144.7400 16.2968 -13.3882 -0.4697

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