GENERAL INFO

Title: 000250979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4F6N2O
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: -935.206857159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5904 0.3002 0.0259 0.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0094 -76.5757 -70.5993 0.1717 -0.0625 -1.9130

JOB |

Energies

Energy Value Units
SCF Done: -935.206841634 Eh
Zero-point correction 0.049602 Eh
Thermal correction to Energy 0.060919 Eh
Thermal correction to Enthalpy 0.061863 Eh
Thermal correction to Gibbs Free Energy 0.008853 Eh
Sum of electronic and zero-point Energies -935.157240 Eh
Sum of electronic and thermal Energies -935.145923 Eh
Sum of electronic and thermal Enthalpies -935.144979 Eh
Sum of electronic and thermal Free Energies -935.197989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5911 0.2963 -0.0452 0.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0192 -77.1192 -70.0384 0.1340 0.0810 -0.0119

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