GENERAL INFO

Title: 000223116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10FNO2
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: -653.233259448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4346 3.9814 0.0012 4.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3806 -76.0980 -77.7367 7.0256 0.0011 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -653.233256863 Eh
Zero-point correction 0.176503 Eh
Thermal correction to Energy 0.188925 Eh
Thermal correction to Enthalpy 0.189869 Eh
Thermal correction to Gibbs Free Energy 0.136644 Eh
Sum of electronic and zero-point Energies -653.056754 Eh
Sum of electronic and thermal Energies -653.044332 Eh
Sum of electronic and thermal Enthalpies -653.043388 Eh
Sum of electronic and thermal Free Energies -653.096612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5037 3.9384 0.0001 4.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3591 -75.5501 -77.7367 7.7564 -0.0007 -0.0002

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