GENERAL INFO

Title: /PathA A4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5053
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C9H6Co2O5
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -3487.86619544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6098 -0.9729 -1.0929 2.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4617 -108.1968 -107.0512 1.5385 1.5899 1.4878

JOB |

Energies

Energy Value Units
SCF Done: -3487.86619544 Eh
Zero-point correction 0.128567 Eh
Thermal correction to Energy 0.146950 Eh
Thermal correction to Enthalpy 0.147894 Eh
Thermal correction to Gibbs Free Energy 0.080301 Eh
Sum of electronic and zero-point Energies -3487.737629 Eh
Sum of electronic and thermal Energies -3487.719246 Eh
Sum of electronic and thermal Enthalpies -3487.718301 Eh
Sum of electronic and thermal Free Energies -3487.785894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6098 -0.9729 -1.0929 2.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4617 -108.1968 -107.0512 1.5385 1.5899 1.4878

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