GENERAL INFO

Title: 000028347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 F 1 N 2 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: -1291.23177333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9824 2.4510 -2.9986 3.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4774 -170.3480 -161.3988 -9.0351 -6.7593 -0.2974

JOB |

Energies

Energy Value Units
SCF Done: -1291.23177838 Eh
Zero-point correction 0.502092 Eh
Thermal correction to Energy 0.530696 Eh
Thermal correction to Enthalpy 0.531640 Eh
Thermal correction to Gibbs Free Energy 0.437728 Eh
Sum of electronic and zero-point Energies -1290.729686 Eh
Sum of electronic and thermal Energies -1290.701083 Eh
Sum of electronic and thermal Enthalpies -1290.700139 Eh
Sum of electronic and thermal Free Energies -1290.794051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9301 1.5418 3.5669 3.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7859 -169.9370 -162.2908 10.5832 -3.4425 -2.5775

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