GENERAL INFO

Title: 000131906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74964
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: -1342.96301037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4062 -0.8370 3.8602 4.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5926 -164.5875 -171.8868 -15.7543 -9.0266 -6.0998

JOB |

Energies

Energy Value Units
SCF Done: -1342.96308520 Eh
Zero-point correction 0.454250 Eh
Thermal correction to Energy 0.481257 Eh
Thermal correction to Enthalpy 0.482201 Eh
Thermal correction to Gibbs Free Energy 0.392948 Eh
Sum of electronic and zero-point Energies -1342.508835 Eh
Sum of electronic and thermal Energies -1342.481829 Eh
Sum of electronic and thermal Enthalpies -1342.480884 Eh
Sum of electronic and thermal Free Energies -1342.570137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4896 2.0312 3.3516 4.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1938 -162.4679 -175.0357 -12.5045 13.4465 3.1368

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