GENERAL INFO

Title: 000189562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1406.92855318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7938 -5.2034 0.7687 5.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6260 -180.2213 -159.2862 -14.3103 -0.5441 -7.5868

JOB |

Energies

Energy Value Units
SCF Done: -1406.92837116 Eh
Zero-point correction 0.432085 Eh
Thermal correction to Energy 0.457931 Eh
Thermal correction to Enthalpy 0.458875 Eh
Thermal correction to Gibbs Free Energy 0.375542 Eh
Sum of electronic and zero-point Energies -1406.496286 Eh
Sum of electronic and thermal Energies -1406.470440 Eh
Sum of electronic and thermal Enthalpies -1406.469496 Eh
Sum of electronic and thermal Free Energies -1406.552829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5915 -1.7186 -1.1210 5.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9833 -188.6435 -162.2043 -3.8585 5.8446 12.5306

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