GENERAL INFO

Title: 000251487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13FN2O6
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: -1048.32577371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7067 1.6866 -0.5615 5.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9939 -121.9986 -118.4469 2.2410 3.0730 -4.3578

JOB |

Energies

Energy Value Units
SCF Done: -1048.32576808 Eh
Zero-point correction 0.238498 Eh
Thermal correction to Energy 0.256596 Eh
Thermal correction to Enthalpy 0.257540 Eh
Thermal correction to Gibbs Free Energy 0.191478 Eh
Sum of electronic and zero-point Energies -1048.087270 Eh
Sum of electronic and thermal Energies -1048.069172 Eh
Sum of electronic and thermal Enthalpies -1048.068228 Eh
Sum of electronic and thermal Free Energies -1048.134290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7141 -1.5369 0.8522 5.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4912 -123.4045 -116.8900 -2.7559 -2.6023 -3.4114

Report data Creative Commons License
This HTML file Creative Commons License