GENERAL INFO

Title: /PathC TSA4C4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5084
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: -3487.85960919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0383 -2.3396 1.2767 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1795 -108.2022 -106.3954 2.1849 0.0794 -2.1492

JOB |

Energies

Energy Value Units
SCF Done: -3487.85960919 Eh
Zero-point correction 0.127505 Eh
Thermal correction to Energy 0.145764 Eh
Thermal correction to Enthalpy 0.146708 Eh
Thermal correction to Gibbs Free Energy 0.078922 Eh
Sum of electronic and zero-point Energies -3487.732104 Eh
Sum of electronic and thermal Energies -3487.713845 Eh
Sum of electronic and thermal Enthalpies -3487.712901 Eh
Sum of electronic and thermal Free Energies -3487.780687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0384 -2.3397 1.2767 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1796 -108.2022 -106.3954 2.1849 0.0794 -2.1491

Report data Creative Commons License
This HTML file Creative Commons License