GENERAL INFO

Title: 000005252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -858.598277611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0453 -3.0038 1.5757 3.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8094 -103.8255 -99.2540 -5.5996 -3.8771 -6.7560

JOB |

Energies

Energy Value Units
SCF Done: -858.598275396 Eh
Zero-point correction 0.188978 Eh
Thermal correction to Energy 0.202482 Eh
Thermal correction to Enthalpy 0.203426 Eh
Thermal correction to Gibbs Free Energy 0.148667 Eh
Sum of electronic and zero-point Energies -858.409298 Eh
Sum of electronic and thermal Energies -858.395794 Eh
Sum of electronic and thermal Enthalpies -858.394850 Eh
Sum of electronic and thermal Free Energies -858.449609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1128 2.9002 -1.7559 3.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3060 -105.0698 -98.5550 5.4452 3.3751 -6.6491

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