GENERAL INFO

Title: /PathC TSC4C5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5082
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: -3487.86546197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1614 -2.2152 -1.2027 2.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1972 -109.2207 -101.8786 -5.3786 1.0875 2.7009

JOB |

Energies

Energy Value Units
SCF Done: -3487.86546197 Eh
Zero-point correction 0.129436 Eh
Thermal correction to Energy 0.146831 Eh
Thermal correction to Enthalpy 0.147776 Eh
Thermal correction to Gibbs Free Energy 0.082522 Eh
Sum of electronic and zero-point Energies -3487.736026 Eh
Sum of electronic and thermal Energies -3487.718631 Eh
Sum of electronic and thermal Enthalpies -3487.717686 Eh
Sum of electronic and thermal Free Energies -3487.782940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1614 -2.2152 -1.2027 2.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1972 -109.2207 -101.8786 -5.3786 1.0875 2.7009

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