GENERAL INFO

Title: /PathA A8
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5047
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: -3714.50449946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2245 2.2308 -1.7732 3.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2995 -129.8269 -130.8913 6.9754 -8.2394 -2.7540

JOB |

Energies

Energy Value Units
SCF Done: -3714.50449946 Eh
Zero-point correction 0.149396 Eh
Thermal correction to Energy 0.171554 Eh
Thermal correction to Enthalpy 0.172498 Eh
Thermal correction to Gibbs Free Energy 0.096280 Eh
Sum of electronic and zero-point Energies -3714.355103 Eh
Sum of electronic and thermal Energies -3714.332946 Eh
Sum of electronic and thermal Enthalpies -3714.332001 Eh
Sum of electronic and thermal Free Energies -3714.408220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2245 2.2308 -1.7732 3.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2995 -129.8269 -130.8913 6.9754 -8.2394 -2.7540

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