GENERAL INFO

Title: 000003355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 F 6 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1592.58319785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2797 -4.5503 2.1292 5.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6411 -126.5012 -155.1701 47.9603 -6.9675 -4.9596

JOB |

Energies

Energy Value Units
SCF Done: -1592.58310844 Eh
Zero-point correction 0.371796 Eh
Thermal correction to Energy 0.398946 Eh
Thermal correction to Enthalpy 0.399891 Eh
Thermal correction to Gibbs Free Energy 0.309177 Eh
Sum of electronic and zero-point Energies -1592.211312 Eh
Sum of electronic and thermal Energies -1592.184162 Eh
Sum of electronic and thermal Enthalpies -1592.183218 Eh
Sum of electronic and thermal Free Energies -1592.273932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5636 -4.4801 1.9587 5.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2980 -130.5391 -155.4678 48.8366 -5.2249 -3.7942

Report data Creative Commons License
This HTML file Creative Commons License