GENERAL INFO

Title: /PathA A6
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5050
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: -3601.18156990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0161 2.2238 -0.5597 2.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8985 -113.0239 -119.0618 2.9708 -1.7088 0.8334

JOB |

Energies

Energy Value Units
SCF Done: -3601.18156990 Eh
Zero-point correction 0.139471 Eh
Thermal correction to Energy 0.159726 Eh
Thermal correction to Enthalpy 0.160671 Eh
Thermal correction to Gibbs Free Energy 0.087960 Eh
Sum of electronic and zero-point Energies -3601.042099 Eh
Sum of electronic and thermal Energies -3601.021844 Eh
Sum of electronic and thermal Enthalpies -3601.020899 Eh
Sum of electronic and thermal Free Energies -3601.093610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0161 2.2238 -0.5597 2.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8986 -113.0239 -119.0618 2.9708 -1.7088 0.8334

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