GENERAL INFO

Title: 000277077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9FN2O4
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: -857.571247837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0329 -1.0350 -3.8575 5.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1536 -101.5044 -89.6411 -8.1786 12.1478 -0.2450

JOB |

Energies

Energy Value Units
SCF Done: -857.571235420 Eh
Zero-point correction 0.178983 Eh
Thermal correction to Energy 0.193234 Eh
Thermal correction to Enthalpy 0.194178 Eh
Thermal correction to Gibbs Free Energy 0.136197 Eh
Sum of electronic and zero-point Energies -857.392253 Eh
Sum of electronic and thermal Energies -857.378001 Eh
Sum of electronic and thermal Enthalpies -857.377057 Eh
Sum of electronic and thermal Free Energies -857.435038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9965 -0.4455 4.0057 5.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6462 -98.7820 -89.9268 10.3765 -8.7806 -4.1910

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