GENERAL INFO

Title: /PathA A7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5049
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C11H6Co2O7
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: -3714.47109085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 0.4875 -2.2519 2.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8268 -126.2568 -128.8371 6.4103 0.4488 -2.5197

JOB |

Energies

Energy Value Units
SCF Done: -3714.47109085 Eh
Zero-point correction 0.148301 Eh
Thermal correction to Energy 0.170770 Eh
Thermal correction to Enthalpy 0.171715 Eh
Thermal correction to Gibbs Free Energy 0.094776 Eh
Sum of electronic and zero-point Energies -3714.322790 Eh
Sum of electronic and thermal Energies -3714.300320 Eh
Sum of electronic and thermal Enthalpies -3714.299376 Eh
Sum of electronic and thermal Free Energies -3714.376314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 0.4875 -2.2519 2.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8269 -126.2569 -128.8372 6.4103 0.4487 -2.5197

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