GENERAL INFO

Title: 000131623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 2 N 3 O 3
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: -1206.87798085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6661 -1.8671 -0.0229 1.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2273 -131.6792 -141.4449 13.1921 -22.7120 2.6371

JOB |

Energies

Energy Value Units
SCF Done: -1206.87797819 Eh
Zero-point correction 0.290891 Eh
Thermal correction to Energy 0.312783 Eh
Thermal correction to Enthalpy 0.313728 Eh
Thermal correction to Gibbs Free Energy 0.237136 Eh
Sum of electronic and zero-point Energies -1206.587087 Eh
Sum of electronic and thermal Energies -1206.565195 Eh
Sum of electronic and thermal Enthalpies -1206.564251 Eh
Sum of electronic and thermal Free Energies -1206.640843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6788 -1.8622 -0.0416 1.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6825 -131.4147 -141.3613 13.5800 -22.5884 2.5841

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