GENERAL INFO

Title: 000266285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9FN2O6
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: -1007.90117264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4776 0.1239 2.1440 8.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3843 -106.1724 -109.1463 10.3234 -11.4235 6.6145

JOB |

Energies

Energy Value Units
SCF Done: -1007.90115506 Eh
Zero-point correction 0.187989 Eh
Thermal correction to Energy 0.204114 Eh
Thermal correction to Enthalpy 0.205058 Eh
Thermal correction to Gibbs Free Energy 0.142781 Eh
Sum of electronic and zero-point Energies -1007.713166 Eh
Sum of electronic and thermal Energies -1007.697042 Eh
Sum of electronic and thermal Enthalpies -1007.696097 Eh
Sum of electronic and thermal Free Energies -1007.758374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1183 2.7789 1.6902 8.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4997 -110.3420 -101.3710 16.0985 -2.7906 0.8948

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