GENERAL INFO

Title: 000287146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185103
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: -1163.96587416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1384 -1.5076 0.3332 4.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7882 -147.1752 -144.5173 23.4870 16.9011 2.7950

JOB |

Energies

Energy Value Units
SCF Done: -1163.96587518 Eh
Zero-point correction 0.322287 Eh
Thermal correction to Energy 0.344736 Eh
Thermal correction to Enthalpy 0.345680 Eh
Thermal correction to Gibbs Free Energy 0.268418 Eh
Sum of electronic and zero-point Energies -1163.643588 Eh
Sum of electronic and thermal Energies -1163.621139 Eh
Sum of electronic and thermal Enthalpies -1163.620195 Eh
Sum of electronic and thermal Free Energies -1163.697458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2899 -0.3687 -0.9836 4.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5970 -134.9290 -147.5815 -28.8274 -1.6109 0.3963

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