GENERAL INFO

Title: 000128574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1322.65923353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5742 1.7248 0.1727 3.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5246 -156.6641 -162.2477 -4.2036 -2.9230 4.5178

JOB |

Energies

Energy Value Units
SCF Done: -1322.65916504 Eh
Zero-point correction 0.399417 Eh
Thermal correction to Energy 0.428417 Eh
Thermal correction to Enthalpy 0.429361 Eh
Thermal correction to Gibbs Free Energy 0.333634 Eh
Sum of electronic and zero-point Energies -1322.259748 Eh
Sum of electronic and thermal Energies -1322.230748 Eh
Sum of electronic and thermal Enthalpies -1322.229804 Eh
Sum of electronic and thermal Free Energies -1322.325531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5558 -1.7699 0.0544 3.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3039 -155.4151 -163.7699 -4.9765 2.0919 -2.8820

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