GENERAL INFO

Title: 000086183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 F 3 N 4 O 1
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: -1175.33047881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9021 4.0439 0.9328 6.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8822 -134.0866 -136.7462 9.5790 -14.7783 -5.8068

JOB |

Energies

Energy Value Units
SCF Done: -1175.33039652 Eh
Zero-point correction 0.330892 Eh
Thermal correction to Energy 0.351587 Eh
Thermal correction to Enthalpy 0.352531 Eh
Thermal correction to Gibbs Free Energy 0.278557 Eh
Sum of electronic and zero-point Energies -1174.999504 Eh
Sum of electronic and thermal Energies -1174.978810 Eh
Sum of electronic and thermal Enthalpies -1174.977865 Eh
Sum of electronic and thermal Free Energies -1175.051839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9171 3.8766 1.4284 6.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5213 -132.2571 -137.8849 10.8385 -13.1969 -5.7388

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