GENERAL INFO

Title: 000269002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12FN3O3
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: -800.884630099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7070 -2.4836 1.6718 3.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0465 -99.8203 -79.0278 -2.6890 -4.2494 1.2046

JOB |

Energies

Energy Value Units
SCF Done: -800.884661577 Eh
Zero-point correction 0.209698 Eh
Thermal correction to Energy 0.224376 Eh
Thermal correction to Enthalpy 0.225320 Eh
Thermal correction to Gibbs Free Energy 0.166829 Eh
Sum of electronic and zero-point Energies -800.674964 Eh
Sum of electronic and thermal Energies -800.660286 Eh
Sum of electronic and thermal Enthalpies -800.659342 Eh
Sum of electronic and thermal Free Energies -800.717832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9003 -0.6484 -2.8692 3.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8428 -89.6054 -89.6134 5.1499 -1.0650 -10.8113

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