GENERAL INFO

Title: 000129173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 1 N 1 O 2
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: -691.256064688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1358 -0.1590 -0.7202 3.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3617 -73.1126 -81.4726 -4.7010 0.2811 5.2539

JOB |

Energies

Energy Value Units
SCF Done: -691.256087295 Eh
Zero-point correction 0.183798 Eh
Thermal correction to Energy 0.195205 Eh
Thermal correction to Enthalpy 0.196149 Eh
Thermal correction to Gibbs Free Energy 0.146680 Eh
Sum of electronic and zero-point Energies -691.072290 Eh
Sum of electronic and thermal Energies -691.060882 Eh
Sum of electronic and thermal Enthalpies -691.059938 Eh
Sum of electronic and thermal Free Energies -691.109408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1230 0.0814 0.7846 3.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8818 -74.3968 -80.1927 4.5398 0.0151 6.1312

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