GENERAL INFO

Title: 000100831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 F 1 N 3 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: -1456.30842818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5801 5.4955 3.5153 6.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5616 -193.6705 -184.9959 3.5914 21.5429 -3.0777

JOB |

Energies

Energy Value Units
SCF Done: -1456.30830936 Eh
Zero-point correction 0.478443 Eh
Thermal correction to Energy 0.506874 Eh
Thermal correction to Enthalpy 0.507818 Eh
Thermal correction to Gibbs Free Energy 0.413606 Eh
Sum of electronic and zero-point Energies -1455.829867 Eh
Sum of electronic and thermal Energies -1455.801435 Eh
Sum of electronic and thermal Enthalpies -1455.800491 Eh
Sum of electronic and thermal Free Energies -1455.894703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5677 -5.7846 -3.0233 6.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1980 -194.4939 -185.0538 -6.1822 -20.8805 -2.2095

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