GENERAL INFO

Title: /PathA TSA3A4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5054
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C9H6Co2O5
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: -3487.85447890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3536 -3.2145 -0.7323 3.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2622 -105.1938 -108.8401 -3.4326 1.3621 -0.1648

JOB |

Energies

Energy Value Units
SCF Done: -3487.85447890 Eh
Zero-point correction 0.127211 Eh
Thermal correction to Energy 0.145137 Eh
Thermal correction to Enthalpy 0.146081 Eh
Thermal correction to Gibbs Free Energy 0.079766 Eh
Sum of electronic and zero-point Energies -3487.727268 Eh
Sum of electronic and thermal Energies -3487.709342 Eh
Sum of electronic and thermal Enthalpies -3487.708398 Eh
Sum of electronic and thermal Free Energies -3487.774713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3536 -3.2144 -0.7323 3.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2621 -105.1938 -108.8400 -3.4326 1.3621 -0.1648

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