GENERAL INFO

Title: /PathA A5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5052
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C10H6Co2O6
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: -3601.18511623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7311 -1.0120 -1.2754 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3861 -118.7500 -120.4189 1.6014 0.6018 0.8940

JOB |

Energies

Energy Value Units
SCF Done: -3601.18511623 Eh
Zero-point correction 0.138185 Eh
Thermal correction to Energy 0.158581 Eh
Thermal correction to Enthalpy 0.159525 Eh
Thermal correction to Gibbs Free Energy 0.087246 Eh
Sum of electronic and zero-point Energies -3601.046931 Eh
Sum of electronic and thermal Energies -3601.026536 Eh
Sum of electronic and thermal Enthalpies -3601.025591 Eh
Sum of electronic and thermal Free Energies -3601.097870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7311 -1.0120 -1.2754 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3861 -118.7500 -120.4189 1.6014 0.6018 0.8940

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