GENERAL INFO

Title: oxidopyrylium_33shift_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328091
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H8O4
Calculation type: Geometry optimization TS
Method(s): RwB97XD
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: -686.691360823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0013 4.0025 4.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0410 -76.6786 -71.4589 -3.1875 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -686.691360823 Eh
Zero-point correction 0.165156 Eh
Thermal correction to Energy 0.174975 Eh
Thermal correction to Enthalpy 0.175919 Eh
Thermal correction to Gibbs Free Energy 0.130128 Eh
Sum of electronic and zero-point Energies -686.526205 Eh
Sum of electronic and thermal Energies -686.516386 Eh
Sum of electronic and thermal Enthalpies -686.515442 Eh
Sum of electronic and thermal Free Energies -686.561233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0013 4.0025 4.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0410 -76.6786 -71.4589 -3.1875 -0.0001 0.0004

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