GENERAL INFO

Title: 000280781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21FN2O
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: -791.588117580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4342 -1.3309 -1.1109 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8166 -107.7319 -102.2046 -4.0274 -1.9499 -3.2938

JOB |

Energies

Energy Value Units
SCF Done: -791.587745542 Eh
Zero-point correction 0.329655 Eh
Thermal correction to Energy 0.343365 Eh
Thermal correction to Enthalpy 0.344309 Eh
Thermal correction to Gibbs Free Energy 0.289236 Eh
Sum of electronic and zero-point Energies -791.258090 Eh
Sum of electronic and thermal Energies -791.244381 Eh
Sum of electronic and thermal Enthalpies -791.243437 Eh
Sum of electronic and thermal Free Energies -791.298509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3728 1.7318 -0.4179 2.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8595 -109.0891 -100.7115 -4.9103 -0.0551 -0.2076

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