GENERAL INFO

Title: 000229754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2F6N2O2
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: -1011.61533868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0005 0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2546 -85.3824 -77.2479 -6.8090 -0.0105 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1011.61533642 Eh
Zero-point correction 0.077138 Eh
Thermal correction to Energy 0.090757 Eh
Thermal correction to Enthalpy 0.091701 Eh
Thermal correction to Gibbs Free Energy 0.033341 Eh
Sum of electronic and zero-point Energies -1011.538199 Eh
Sum of electronic and thermal Energies -1011.524579 Eh
Sum of electronic and thermal Enthalpies -1011.523635 Eh
Sum of electronic and thermal Free Energies -1011.581996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0005 -0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1753 -85.4618 -77.2479 6.8485 0.0009 0.0009

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