GENERAL INFO

Title: 000063476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 2 N 2 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: -960.869272661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2491 1.7325 -1.8022 3.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2139 -116.0538 -110.7259 9.9069 -9.1137 -0.1280

JOB |

Energies

Energy Value Units
SCF Done: -960.869270415 Eh
Zero-point correction 0.214803 Eh
Thermal correction to Energy 0.230983 Eh
Thermal correction to Enthalpy 0.231928 Eh
Thermal correction to Gibbs Free Energy 0.169746 Eh
Sum of electronic and zero-point Energies -960.654467 Eh
Sum of electronic and thermal Energies -960.638287 Eh
Sum of electronic and thermal Enthalpies -960.637343 Eh
Sum of electronic and thermal Free Energies -960.699524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2553 1.6404 1.8788 3.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2023 -116.2212 -110.5993 -9.4254 -9.5753 -0.1402

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