GENERAL INFO

Title: 000170378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 F 2 N 1 O 4
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: -1327.28230799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2396 0.4735 -0.0258 1.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3200 -182.2593 -161.6279 -17.2655 7.4413 13.6161

JOB |

Energies

Energy Value Units
SCF Done: -1327.28239766 Eh
Zero-point correction 0.350046 Eh
Thermal correction to Energy 0.374981 Eh
Thermal correction to Enthalpy 0.375925 Eh
Thermal correction to Gibbs Free Energy 0.294325 Eh
Sum of electronic and zero-point Energies -1326.932352 Eh
Sum of electronic and thermal Energies -1326.907417 Eh
Sum of electronic and thermal Enthalpies -1326.906473 Eh
Sum of electronic and thermal Free Energies -1326.988072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2600 -0.4081 -0.0914 1.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1973 -185.5946 -156.5687 19.7796 -3.4647 7.2075

Report data Creative Commons License
This HTML file Creative Commons License