GENERAL INFO

Title: 000210782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25FN6O
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: -1469.30392051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3602 -1.4088 0.4207 6.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7476 -197.1178 -192.8393 -0.5384 -2.2482 7.3055

JOB |

Energies

Energy Value Units
SCF Done: -1469.30390764 Eh
Zero-point correction 0.457830 Eh
Thermal correction to Energy 0.485834 Eh
Thermal correction to Enthalpy 0.486778 Eh
Thermal correction to Gibbs Free Energy 0.394666 Eh
Sum of electronic and zero-point Energies -1468.846078 Eh
Sum of electronic and thermal Energies -1468.818074 Eh
Sum of electronic and thermal Enthalpies -1468.817130 Eh
Sum of electronic and thermal Free Energies -1468.909242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3756 1.3520 0.3693 6.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4254 -197.0055 -193.0847 -0.5069 2.5485 -7.3725

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