GENERAL INFO

Title: 000128680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 F 1 N 6 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: -1507.56240045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8010 -0.9776 -1.2211 5.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1131 -240.5376 -188.7201 11.1484 3.7196 6.7630

JOB |

Energies

Energy Value Units
SCF Done: -1507.56237499 Eh
Zero-point correction 0.477788 Eh
Thermal correction to Energy 0.507440 Eh
Thermal correction to Enthalpy 0.508384 Eh
Thermal correction to Gibbs Free Energy 0.415240 Eh
Sum of electronic and zero-point Energies -1507.084587 Eh
Sum of electronic and thermal Energies -1507.054935 Eh
Sum of electronic and thermal Enthalpies -1507.053991 Eh
Sum of electronic and thermal Free Energies -1507.147135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8151 -0.9791 1.1642 5.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4969 -241.4521 -188.0802 -10.5237 4.7215 -4.4690

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