GENERAL INFO

Title: /PathB TSB4B5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5072
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: -3487.86797896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 -4.3845 1.2507 4.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0381 -109.3557 -104.4059 6.3967 -0.9813 -3.1889

JOB |

Energies

Energy Value Units
SCF Done: -3487.86797896 Eh
Zero-point correction 0.129621 Eh
Thermal correction to Energy 0.147149 Eh
Thermal correction to Enthalpy 0.148093 Eh
Thermal correction to Gibbs Free Energy 0.082117 Eh
Sum of electronic and zero-point Energies -3487.738358 Eh
Sum of electronic and thermal Energies -3487.720830 Eh
Sum of electronic and thermal Enthalpies -3487.719886 Eh
Sum of electronic and thermal Free Energies -3487.785862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 -4.3845 1.2507 4.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0382 -109.3557 -104.4059 6.3967 -0.9813 -3.1889

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