GENERAL INFO

Title: 000141077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 1 N 1 O 1
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: -578.063150281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0232 -4.0370 0.0664 4.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2472 -76.5578 -61.9929 9.5450 -0.1000 0.3412

JOB |

Energies

Energy Value Units
SCF Done: -578.063150182 Eh
Zero-point correction 0.170938 Eh
Thermal correction to Energy 0.181895 Eh
Thermal correction to Enthalpy 0.182839 Eh
Thermal correction to Gibbs Free Energy 0.134002 Eh
Sum of electronic and zero-point Energies -577.892212 Eh
Sum of electronic and thermal Energies -577.881256 Eh
Sum of electronic and thermal Enthalpies -577.880311 Eh
Sum of electronic and thermal Free Energies -577.929148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1281 3.9746 -0.2613 4.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0803 -77.4147 -62.0688 -8.9783 0.5404 1.1392

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