GENERAL INFO

Title: 000255392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9FN2O2
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: -631.173924258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7374 -2.6297 -0.0047 2.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8096 -81.7713 -68.5296 -16.3173 -0.0265 -0.0353

JOB |

Energies

Energy Value Units
SCF Done: -631.173934440 Eh
Zero-point correction 0.157355 Eh
Thermal correction to Energy 0.169456 Eh
Thermal correction to Enthalpy 0.170400 Eh
Thermal correction to Gibbs Free Energy 0.118402 Eh
Sum of electronic and zero-point Energies -631.016580 Eh
Sum of electronic and thermal Energies -631.004478 Eh
Sum of electronic and thermal Enthalpies -631.003534 Eh
Sum of electronic and thermal Free Energies -631.055533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8182 2.6058 -0.0006 2.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7573 -82.8634 -68.5295 15.4943 0.0000 0.0011

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