GENERAL INFO

Title: oxidopyrylium_33shift_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328089
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: -686.732871339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3725 3.9194 1.2553 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9092 -72.8790 -78.6643 -0.7879 3.8493 2.1588

JOB |

Energies

Energy Value Units
SCF Done: -686.732871339 Eh
Zero-point correction 0.168158 Eh
Thermal correction to Energy 0.178016 Eh
Thermal correction to Enthalpy 0.178960 Eh
Thermal correction to Gibbs Free Energy 0.132735 Eh
Sum of electronic and zero-point Energies -686.564713 Eh
Sum of electronic and thermal Energies -686.554855 Eh
Sum of electronic and thermal Enthalpies -686.553911 Eh
Sum of electronic and thermal Free Energies -686.600136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3725 3.9194 1.2553 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9091 -72.8790 -78.6643 -0.7879 3.8493 2.1588

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