GENERAL INFO

Title: 000266756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9FN4O3
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: -815.780271779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2625 -1.7529 -1.7107 4.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4404 -85.4489 -91.5124 -12.1977 -4.4701 -2.1642

JOB |

Energies

Energy Value Units
SCF Done: -815.780286988 Eh
Zero-point correction 0.176438 Eh
Thermal correction to Energy 0.190529 Eh
Thermal correction to Enthalpy 0.191473 Eh
Thermal correction to Gibbs Free Energy 0.133388 Eh
Sum of electronic and zero-point Energies -815.603849 Eh
Sum of electronic and thermal Energies -815.589758 Eh
Sum of electronic and thermal Enthalpies -815.588814 Eh
Sum of electronic and thermal Free Energies -815.646899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2307 0.8709 -2.3474 4.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5058 -85.6751 -91.2249 -9.5767 8.6542 -0.2691

Report data Creative Commons License
This HTML file Creative Commons License