GENERAL INFO

Title: 000263939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24FN3O2
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: -923.130377531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2651 -0.6256 -0.4379 2.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6157 -125.6690 -117.4414 -10.7255 -5.6028 4.7849

JOB |

Energies

Energy Value Units
SCF Done: -923.130285796 Eh
Zero-point correction 0.365141 Eh
Thermal correction to Energy 0.386070 Eh
Thermal correction to Enthalpy 0.387014 Eh
Thermal correction to Gibbs Free Energy 0.313002 Eh
Sum of electronic and zero-point Energies -922.765145 Eh
Sum of electronic and thermal Energies -922.744216 Eh
Sum of electronic and thermal Enthalpies -922.743272 Eh
Sum of electronic and thermal Free Energies -922.817284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2793 0.4360 -0.5731 2.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1758 -126.7533 -115.6957 -9.8237 7.6148 -2.7430

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