GENERAL INFO

Title: /PathB TSA4B4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5074
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: -3487.86381304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4805 -1.7982 0.9268 2.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1241 -109.5925 -105.9310 1.3588 1.0513 -1.5183

JOB |

Energies

Energy Value Units
SCF Done: -3487.86381304 Eh
Zero-point correction 0.127944 Eh
Thermal correction to Energy 0.145833 Eh
Thermal correction to Enthalpy 0.146777 Eh
Thermal correction to Gibbs Free Energy 0.080117 Eh
Sum of electronic and zero-point Energies -3487.735869 Eh
Sum of electronic and thermal Energies -3487.717980 Eh
Sum of electronic and thermal Enthalpies -3487.717036 Eh
Sum of electronic and thermal Free Energies -3487.783696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4805 -1.7982 0.9268 2.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1242 -109.5926 -105.9310 1.3588 1.0513 -1.5183

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