GENERAL INFO

Title: 000149651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1246.07799307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7124 -5.0839 -1.1708 9.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6422 -147.5313 -143.2325 -6.2004 5.5079 5.8052

JOB |

Energies

Energy Value Units
SCF Done: -1246.07802523 Eh
Zero-point correction 0.319066 Eh
Thermal correction to Energy 0.341959 Eh
Thermal correction to Enthalpy 0.342904 Eh
Thermal correction to Gibbs Free Energy 0.266006 Eh
Sum of electronic and zero-point Energies -1245.758960 Eh
Sum of electronic and thermal Energies -1245.736066 Eh
Sum of electronic and thermal Enthalpies -1245.735122 Eh
Sum of electronic and thermal Free Energies -1245.812019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6357 5.2832 0.6818 9.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0247 -147.0433 -144.2307 6.2310 -6.2318 6.5461

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