GENERAL INFO

Title: 000180310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 1 N 2 O 3
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: -820.519630487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1222 -2.1710 -0.7323 2.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8682 -104.8110 -88.9007 3.0354 -3.2207 8.4331

JOB |

Energies

Energy Value Units
SCF Done: -820.519621522 Eh
Zero-point correction 0.179773 Eh
Thermal correction to Energy 0.194288 Eh
Thermal correction to Enthalpy 0.195232 Eh
Thermal correction to Gibbs Free Energy 0.137718 Eh
Sum of electronic and zero-point Energies -820.339848 Eh
Sum of electronic and thermal Energies -820.325334 Eh
Sum of electronic and thermal Enthalpies -820.324390 Eh
Sum of electronic and thermal Free Energies -820.381904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0903 2.1135 0.8886 2.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9390 -106.0656 -87.6371 -2.9481 3.3886 7.1439

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