GENERAL INFO

Title: 000285407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17FN4O2
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: -1163.96604204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5103 2.0479 2.0335 3.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2421 -142.4417 -146.2495 6.0775 3.6803 2.7711

JOB |

Energies

Energy Value Units
SCF Done: -1163.96604505 Eh
Zero-point correction 0.322456 Eh
Thermal correction to Energy 0.344895 Eh
Thermal correction to Enthalpy 0.345840 Eh
Thermal correction to Gibbs Free Energy 0.268670 Eh
Sum of electronic and zero-point Energies -1163.643589 Eh
Sum of electronic and thermal Energies -1163.621150 Eh
Sum of electronic and thermal Enthalpies -1163.620206 Eh
Sum of electronic and thermal Free Energies -1163.697375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4004 2.9224 -0.5698 3.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9251 -140.3840 -147.5736 -7.9991 0.6572 0.5131

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