GENERAL INFO

Title: 000053523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 F 3 N 2 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: -1289.09274759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8355 3.0146 -2.1220 4.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4521 -137.3175 -142.2496 20.4010 2.3827 11.2593

JOB |

Energies

Energy Value Units
SCF Done: -1289.09272510 Eh
Zero-point correction 0.285689 Eh
Thermal correction to Energy 0.308024 Eh
Thermal correction to Enthalpy 0.308968 Eh
Thermal correction to Gibbs Free Energy 0.229289 Eh
Sum of electronic and zero-point Energies -1288.807036 Eh
Sum of electronic and thermal Energies -1288.784701 Eh
Sum of electronic and thermal Enthalpies -1288.783757 Eh
Sum of electronic and thermal Free Energies -1288.863436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7372 -2.6330 -2.6836 4.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9295 -130.3786 -146.8832 19.4218 2.6338 -9.0754

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