GENERAL INFO

Title: /PathA TSA5A6
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5051
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C10H6Co2O6
Calculation type: Geometry optimization TS
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: -3601.17095265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0687 -2.2911 0.2537 2.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6771 -116.1105 -120.0232 1.1440 4.3640 -0.8946

JOB |

Energies

Energy Value Units
SCF Done: -3601.17095265 Eh
Zero-point correction 0.137994 Eh
Thermal correction to Energy 0.157703 Eh
Thermal correction to Enthalpy 0.158647 Eh
Thermal correction to Gibbs Free Energy 0.087827 Eh
Sum of electronic and zero-point Energies -3601.032959 Eh
Sum of electronic and thermal Energies -3601.013250 Eh
Sum of electronic and thermal Enthalpies -3601.012306 Eh
Sum of electronic and thermal Free Energies -3601.083125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0687 -2.2911 0.2537 2.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6772 -116.1106 -120.0232 1.1440 4.3640 -0.8946

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