GENERAL INFO

Title: 000056881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 F 1 N 2 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: -1360.61929859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0379 -1.6423 -1.0475 3.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4195 -188.2286 -170.1784 21.5470 -9.2328 2.0786

JOB |

Energies

Energy Value Units
SCF Done: -1360.61925703 Eh
Zero-point correction 0.409749 Eh
Thermal correction to Energy 0.436055 Eh
Thermal correction to Enthalpy 0.436999 Eh
Thermal correction to Gibbs Free Energy 0.348861 Eh
Sum of electronic and zero-point Energies -1360.209508 Eh
Sum of electronic and thermal Energies -1360.183202 Eh
Sum of electronic and thermal Enthalpies -1360.182258 Eh
Sum of electronic and thermal Free Energies -1360.270396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9568 1.8069 1.0077 3.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0399 -191.1360 -170.5719 -21.7666 9.0999 2.7725

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