GENERAL INFO

Title: 000285279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13FN2O
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: -672.628440050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2458 -4.3804 0.6368 6.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5802 -74.7659 -86.3230 3.0339 -0.7640 -0.8171

JOB |

Energies

Energy Value Units
SCF Done: -672.628423341 Eh
Zero-point correction 0.216080 Eh
Thermal correction to Energy 0.230287 Eh
Thermal correction to Enthalpy 0.231231 Eh
Thermal correction to Gibbs Free Energy 0.174129 Eh
Sum of electronic and zero-point Energies -672.412344 Eh
Sum of electronic and thermal Energies -672.398136 Eh
Sum of electronic and thermal Enthalpies -672.397192 Eh
Sum of electronic and thermal Free Energies -672.454295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3039 4.2600 0.9748 6.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8990 -75.0971 -86.1563 2.3795 0.8041 1.5874

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