GENERAL INFO

Title: 000250976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155396
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: -1885.45923608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6517 -0.1762 0.2086 0.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0093 -138.9557 -144.9448 0.6194 -0.6838 -1.5108

JOB |

Energies

Energy Value Units
SCF Done: -1885.45923462 Eh
Zero-point correction 0.093323 Eh
Thermal correction to Energy 0.116948 Eh
Thermal correction to Enthalpy 0.117892 Eh
Thermal correction to Gibbs Free Energy 0.035858 Eh
Sum of electronic and zero-point Energies -1885.365912 Eh
Sum of electronic and thermal Energies -1885.342287 Eh
Sum of electronic and thermal Enthalpies -1885.341343 Eh
Sum of electronic and thermal Free Energies -1885.423377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6560 0.1773 -0.1933 0.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0437 -138.8092 -145.0774 -0.5871 0.6255 -1.1819

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