GENERAL INFO

Title: /PathB B6
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5070
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: -3714.48042911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2141 -0.3677 -3.1481 3.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2216 -126.9595 -135.3346 1.4461 3.8813 3.6372

JOB |

Energies

Energy Value Units
SCF Done: -3714.48042911 Eh
Zero-point correction 0.148475 Eh
Thermal correction to Energy 0.170927 Eh
Thermal correction to Enthalpy 0.171871 Eh
Thermal correction to Gibbs Free Energy 0.095591 Eh
Sum of electronic and zero-point Energies -3714.331954 Eh
Sum of electronic and thermal Energies -3714.309502 Eh
Sum of electronic and thermal Enthalpies -3714.308558 Eh
Sum of electronic and thermal Free Energies -3714.384838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2141 -0.3677 -3.1481 3.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2216 -126.9595 -135.3346 1.4461 3.8813 3.6372

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