GENERAL INFO

Title: 000288485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11FN2O3
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: -783.657852358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2016 -0.0435 0.6539 7.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5250 -94.6567 -85.6887 -8.7378 1.9996 1.1965

JOB |

Energies

Energy Value Units
SCF Done: -783.657852091 Eh
Zero-point correction 0.199842 Eh
Thermal correction to Energy 0.212889 Eh
Thermal correction to Enthalpy 0.213834 Eh
Thermal correction to Gibbs Free Energy 0.159460 Eh
Sum of electronic and zero-point Energies -783.458010 Eh
Sum of electronic and thermal Energies -783.444963 Eh
Sum of electronic and thermal Enthalpies -783.444019 Eh
Sum of electronic and thermal Free Energies -783.498392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1997 -0.0796 0.6710 7.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7215 -94.6066 -85.6756 -8.6033 1.7661 1.1029

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