GENERAL INFO

Title: /PathB B7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5068
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: -3714.47513545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9548 0.7456 -3.7966 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8047 -126.0727 -134.0251 3.7525 1.4998 -5.5653

JOB |

Energies

Energy Value Units
SCF Done: -3714.47513545 Eh
Zero-point correction 0.148451 Eh
Thermal correction to Energy 0.170914 Eh
Thermal correction to Enthalpy 0.171858 Eh
Thermal correction to Gibbs Free Energy 0.094688 Eh
Sum of electronic and zero-point Energies -3714.326684 Eh
Sum of electronic and thermal Energies -3714.304222 Eh
Sum of electronic and thermal Enthalpies -3714.303278 Eh
Sum of electronic and thermal Free Energies -3714.380447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9548 0.7456 -3.7966 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8047 -126.0727 -134.0250 3.7525 1.4998 -5.5653

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