GENERAL INFO

Title: 000072005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 F 1 N 3 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: -1342.98426516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6471 0.6007 -1.6303 3.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9050 -164.8973 -182.5281 28.0119 3.9678 3.1033

JOB |

Energies

Energy Value Units
SCF Done: -1342.98414427 Eh
Zero-point correction 0.451868 Eh
Thermal correction to Energy 0.478441 Eh
Thermal correction to Enthalpy 0.479385 Eh
Thermal correction to Gibbs Free Energy 0.392753 Eh
Sum of electronic and zero-point Energies -1342.532276 Eh
Sum of electronic and thermal Energies -1342.505704 Eh
Sum of electronic and thermal Enthalpies -1342.504759 Eh
Sum of electronic and thermal Free Energies -1342.591391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6344 -0.8396 -1.5414 3.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5413 -166.4047 -181.1584 27.0908 -8.3021 -5.7009

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