GENERAL INFO

Title: 000235931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11FN2O7
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: -1198.34405101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0121 1.5256 -1.0435 6.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4784 -114.9614 -138.6217 7.0150 -20.8337 4.4305

JOB |

Energies

Energy Value Units
SCF Done: -1198.34399181 Eh
Zero-point correction 0.228253 Eh
Thermal correction to Energy 0.249488 Eh
Thermal correction to Enthalpy 0.250432 Eh
Thermal correction to Gibbs Free Energy 0.172012 Eh
Sum of electronic and zero-point Energies -1198.115738 Eh
Sum of electronic and thermal Energies -1198.094504 Eh
Sum of electronic and thermal Enthalpies -1198.093559 Eh
Sum of electronic and thermal Free Energies -1198.171979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0092 1.6823 -0.7890 6.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6948 -117.1275 -136.3295 10.4561 -18.9339 8.2009

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