GENERAL INFO

Title: /PathA A3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5055
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: -3487.87518852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6193 -1.7561 -0.2780 2.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8036 -108.8834 -106.2566 -2.2446 2.4717 -0.6777

JOB |

Energies

Energy Value Units
SCF Done: -3487.87518852 Eh
Zero-point correction 0.126042 Eh
Thermal correction to Energy 0.145205 Eh
Thermal correction to Enthalpy 0.146149 Eh
Thermal correction to Gibbs Free Energy 0.076876 Eh
Sum of electronic and zero-point Energies -3487.749147 Eh
Sum of electronic and thermal Energies -3487.729984 Eh
Sum of electronic and thermal Enthalpies -3487.729040 Eh
Sum of electronic and thermal Free Energies -3487.798312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6193 -1.7561 -0.2780 2.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8035 -108.8834 -106.2566 -2.2446 2.4717 -0.6777

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