GENERAL INFO

Title: oxidopyrylium_bifurcation_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328092
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H8O4
Calculation type: Geometry optimization Minimum
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: -686.670785337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0000 4.6915 4.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2277 -88.6783 -70.1773 -15.7306 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -686.670785337 Eh
Zero-point correction 0.162903 Eh
Thermal correction to Energy 0.174824 Eh
Thermal correction to Enthalpy 0.175768 Eh
Thermal correction to Gibbs Free Energy 0.123595 Eh
Sum of electronic and zero-point Energies -686.507882 Eh
Sum of electronic and thermal Energies -686.495962 Eh
Sum of electronic and thermal Enthalpies -686.495018 Eh
Sum of electronic and thermal Free Energies -686.547191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0000 4.6915 4.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2277 -88.6783 -70.1773 -15.7306 0.0003 0.0002

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