GENERAL INFO

Title: 000297034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25FN6
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: -1127.75194201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7220 -0.7249 -6.4007 6.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2969 -146.4817 -156.9795 -8.6255 6.4866 0.8495

JOB |

Energies

Energy Value Units
SCF Done: -1127.75197674 Eh
Zero-point correction 0.416418 Eh
Thermal correction to Energy 0.438688 Eh
Thermal correction to Enthalpy 0.439632 Eh
Thermal correction to Gibbs Free Energy 0.364716 Eh
Sum of electronic and zero-point Energies -1127.335558 Eh
Sum of electronic and thermal Energies -1127.313289 Eh
Sum of electronic and thermal Enthalpies -1127.312345 Eh
Sum of electronic and thermal Free Energies -1127.387261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6652 1.6181 -6.2597 6.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9436 -142.0911 -158.3835 3.9751 4.8257 -2.3124

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