GENERAL INFO

Title: 000278333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21FN2O
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: -715.465739098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8602 1.5235 0.0700 2.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0556 -101.0046 -90.5988 -2.2518 3.1303 0.7922

JOB |

Energies

Energy Value Units
SCF Done: -715.465548994 Eh
Zero-point correction 0.313586 Eh
Thermal correction to Energy 0.330423 Eh
Thermal correction to Enthalpy 0.331367 Eh
Thermal correction to Gibbs Free Energy 0.266559 Eh
Sum of electronic and zero-point Energies -715.151963 Eh
Sum of electronic and thermal Energies -715.135126 Eh
Sum of electronic and thermal Enthalpies -715.134182 Eh
Sum of electronic and thermal Free Energies -715.198990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8404 -1.5482 0.0527 2.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9470 -100.8692 -91.0323 1.9106 -3.4089 1.8203

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