GENERAL INFO

Title: 000128410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 F 1 N 3 O 3
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: -1377.64951560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4875 9.7025 -0.3867 9.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6475 -183.3238 -174.0730 -11.5687 4.3285 -5.3803

JOB |

Energies

Energy Value Units
SCF Done: -1377.64955971 Eh
Zero-point correction 0.408077 Eh
Thermal correction to Energy 0.433971 Eh
Thermal correction to Enthalpy 0.434915 Eh
Thermal correction to Gibbs Free Energy 0.348649 Eh
Sum of electronic and zero-point Energies -1377.241482 Eh
Sum of electronic and thermal Energies -1377.215589 Eh
Sum of electronic and thermal Enthalpies -1377.214645 Eh
Sum of electronic and thermal Free Energies -1377.300911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1925 -9.6443 0.2943 9.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4675 -185.1790 -174.0696 8.5025 -4.7833 -5.4865

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