GENERAL INFO

Title: 000250977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6F10N2O
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: -1410.33654005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3899 -0.2490 0.0850 0.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0229 -109.8912 -105.4926 -0.6613 -0.7909 2.1800

JOB |

Energies

Energy Value Units
SCF Done: -1410.33652393 Eh
Zero-point correction 0.071594 Eh
Thermal correction to Energy 0.088156 Eh
Thermal correction to Enthalpy 0.089101 Eh
Thermal correction to Gibbs Free Energy 0.025238 Eh
Sum of electronic and zero-point Energies -1410.264930 Eh
Sum of electronic and thermal Energies -1410.248367 Eh
Sum of electronic and thermal Enthalpies -1410.247423 Eh
Sum of electronic and thermal Free Energies -1410.311286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3878 0.2551 -0.0764 0.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9298 -110.2801 -105.1783 0.6752 1.1780 1.6366

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