GENERAL INFO

Title: 000032073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1402.23780904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1031 -2.1029 -0.9758 4.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2236 -186.4672 -159.7472 12.5631 5.1757 8.3260

JOB |

Energies

Energy Value Units
SCF Done: -1402.23774729 Eh
Zero-point correction 0.480801 Eh
Thermal correction to Energy 0.511110 Eh
Thermal correction to Enthalpy 0.512054 Eh
Thermal correction to Gibbs Free Energy 0.413179 Eh
Sum of electronic and zero-point Energies -1401.756947 Eh
Sum of electronic and thermal Energies -1401.726637 Eh
Sum of electronic and thermal Enthalpies -1401.725693 Eh
Sum of electronic and thermal Free Energies -1401.824568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9251 1.7554 -1.9310 4.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5152 -189.4050 -159.2585 10.2637 -12.3366 3.8875

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