GENERAL INFO

Title: 000279451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23FN2O
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: -754.715301571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8793 1.5503 0.0032 2.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6738 -107.5392 -96.7463 -2.1036 3.7147 0.6456

JOB |

Energies

Energy Value Units
SCF Done: -754.715170496 Eh
Zero-point correction 0.341010 Eh
Thermal correction to Energy 0.359360 Eh
Thermal correction to Enthalpy 0.360304 Eh
Thermal correction to Gibbs Free Energy 0.291766 Eh
Sum of electronic and zero-point Energies -754.374160 Eh
Sum of electronic and thermal Energies -754.355811 Eh
Sum of electronic and thermal Enthalpies -754.354867 Eh
Sum of electronic and thermal Free Energies -754.423405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8551 -1.5550 0.2811 2.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6298 -106.9741 -97.5614 1.3101 -4.1937 2.6371

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