GENERAL INFO

Title: 000129930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66915
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: -1175.36808385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5935 -4.8518 -7.0981 11.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9449 -124.3434 -144.4899 16.0100 -8.6437 -2.0484

JOB |

Energies

Energy Value Units
SCF Done: -1175.36796239 Eh
Zero-point correction 0.331797 Eh
Thermal correction to Energy 0.352064 Eh
Thermal correction to Enthalpy 0.353008 Eh
Thermal correction to Gibbs Free Energy 0.279028 Eh
Sum of electronic and zero-point Energies -1175.036166 Eh
Sum of electronic and thermal Energies -1175.015899 Eh
Sum of electronic and thermal Enthalpies -1175.014955 Eh
Sum of electronic and thermal Free Energies -1175.088934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0297 7.3412 -3.6378 11.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9038 -127.1497 -141.0854 10.3929 15.8726 6.8052

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