GENERAL INFO

Title: 000287111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15FN2O7
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: -1238.87680467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2671 2.0463 1.8730 4.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4199 -137.5764 -122.5360 0.2043 -13.3772 -8.6054

JOB |

Energies

Energy Value Units
SCF Done: -1238.87679125 Eh
Zero-point correction 0.279676 Eh
Thermal correction to Energy 0.302863 Eh
Thermal correction to Enthalpy 0.303808 Eh
Thermal correction to Gibbs Free Energy 0.220937 Eh
Sum of electronic and zero-point Energies -1238.597115 Eh
Sum of electronic and thermal Energies -1238.573928 Eh
Sum of electronic and thermal Enthalpies -1238.572984 Eh
Sum of electronic and thermal Free Energies -1238.655854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4822 -1.0728 -2.2566 4.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6068 -137.5362 -126.2253 -7.5216 17.4119 -6.0556

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