GENERAL INFO

Title: 000250982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8F14N2O
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: -1885.46023747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 -0.5700 -0.7280 0.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6570 -139.7355 -146.8873 0.0891 0.0323 -3.3571

JOB |

Energies

Energy Value Units
SCF Done: -1885.46019801 Eh
Zero-point correction 0.093099 Eh
Thermal correction to Energy 0.116759 Eh
Thermal correction to Enthalpy 0.117703 Eh
Thermal correction to Gibbs Free Energy 0.035166 Eh
Sum of electronic and zero-point Energies -1885.367099 Eh
Sum of electronic and thermal Energies -1885.343439 Eh
Sum of electronic and thermal Enthalpies -1885.342495 Eh
Sum of electronic and thermal Free Energies -1885.425032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4952 0.7804 0.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6570 -139.2017 -147.5247 -0.0043 -0.0029 -2.6513

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