GENERAL INFO

Title: 000168089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 F 3 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: -1428.82177894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0512 8.3471 4.8565 9.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7467 -157.1012 -156.1228 0.1390 -0.0310 -6.0952

JOB |

Energies

Energy Value Units
SCF Done: -1428.82175788 Eh
Zero-point correction 0.384480 Eh
Thermal correction to Energy 0.413567 Eh
Thermal correction to Enthalpy 0.414511 Eh
Thermal correction to Gibbs Free Energy 0.320252 Eh
Sum of electronic and zero-point Energies -1428.437277 Eh
Sum of electronic and thermal Energies -1428.408191 Eh
Sum of electronic and thermal Enthalpies -1428.407246 Eh
Sum of electronic and thermal Free Energies -1428.501506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 -8.6706 4.2501 9.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7489 -152.3638 -157.2730 0.0168 0.0047 6.6466

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