GENERAL INFO

Title: 000250978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16F30N2O
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: -3785.93799407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8959 0.0622 0.1348 0.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.8081 -276.0208 -282.9171 0.7570 0.6481 -3.0974

JOB |

Energies

Energy Value Units
SCF Done: -3785.93800230 Eh
Zero-point correction 0.180453 Eh
Thermal correction to Energy 0.228260 Eh
Thermal correction to Enthalpy 0.229204 Eh
Thermal correction to Gibbs Free Energy 0.094307 Eh
Sum of electronic and zero-point Energies -3785.757549 Eh
Sum of electronic and thermal Energies -3785.709743 Eh
Sum of electronic and thermal Enthalpies -3785.708798 Eh
Sum of electronic and thermal Free Energies -3785.843695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8966 -0.0688 0.1278 0.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.8091 -276.0236 -282.9241 0.8737 -0.6362 3.0843

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