GENERAL INFO

Title: 000058166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 F 2 N 1 O 2
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: -1293.44357917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4546 2.1169 -1.2381 6.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5020 -184.1353 -158.0905 -4.8656 -13.3108 -1.8997

JOB |

Energies

Energy Value Units
SCF Done: -1293.44350318 Eh
Zero-point correction 0.405149 Eh
Thermal correction to Energy 0.431358 Eh
Thermal correction to Enthalpy 0.432302 Eh
Thermal correction to Gibbs Free Energy 0.342554 Eh
Sum of electronic and zero-point Energies -1293.038354 Eh
Sum of electronic and thermal Energies -1293.012145 Eh
Sum of electronic and thermal Enthalpies -1293.011201 Eh
Sum of electronic and thermal Free Energies -1293.100949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4483 -2.0025 -1.4430 6.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8981 -184.2808 -158.1773 -5.3101 13.0369 0.0761

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