GENERAL INFO

Title: 000065906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 F 1 N 6 O 1
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: -1431.30603799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1797 2.9833 1.0714 5.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6603 -213.3680 -178.6205 14.7610 -12.8549 5.6790

JOB |

Energies

Energy Value Units
SCF Done: -1431.30618910 Eh
Zero-point correction 0.455777 Eh
Thermal correction to Energy 0.483232 Eh
Thermal correction to Enthalpy 0.484176 Eh
Thermal correction to Gibbs Free Energy 0.394865 Eh
Sum of electronic and zero-point Energies -1430.850412 Eh
Sum of electronic and thermal Energies -1430.822957 Eh
Sum of electronic and thermal Enthalpies -1430.822013 Eh
Sum of electronic and thermal Free Energies -1430.911324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8695 3.4687 -0.7124 5.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1161 -215.2609 -180.6042 -13.1546 -14.0148 -10.0738

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