GENERAL INFO

Title: 000086423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 F 1 N 4 O 3
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: -1167.74760855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8290 6.1224 0.0338 7.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8765 -137.5839 -148.5804 -20.2626 1.3233 4.9832

JOB |

Energies

Energy Value Units
SCF Done: -1167.74754161 Eh
Zero-point correction 0.401176 Eh
Thermal correction to Energy 0.425839 Eh
Thermal correction to Enthalpy 0.426783 Eh
Thermal correction to Gibbs Free Energy 0.345341 Eh
Sum of electronic and zero-point Energies -1167.346366 Eh
Sum of electronic and thermal Energies -1167.321703 Eh
Sum of electronic and thermal Enthalpies -1167.320758 Eh
Sum of electronic and thermal Free Energies -1167.402201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8722 4.1178 4.4851 7.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9906 -147.4918 -139.7489 -14.1647 -15.2576 4.6890

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