GENERAL INFO

Title: 000234322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2HF2NO4
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: -631.382218710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4252 -1.8803 0.3981 3.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4715 -49.6184 -51.4756 8.5365 -2.2161 -3.3658

JOB |

Energies

Energy Value Units
SCF Done: -631.382212787 Eh
Zero-point correction 0.044015 Eh
Thermal correction to Energy 0.052635 Eh
Thermal correction to Enthalpy 0.053579 Eh
Thermal correction to Gibbs Free Energy 0.009287 Eh
Sum of electronic and zero-point Energies -631.338198 Eh
Sum of electronic and thermal Energies -631.329578 Eh
Sum of electronic and thermal Enthalpies -631.328634 Eh
Sum of electronic and thermal Free Energies -631.372926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3175 -1.3048 1.5818 3.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5328 -48.0788 -51.9995 -6.3839 6.2296 -2.7308

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