GENERAL INFO

Title: /PathB TSB6B7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5069
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C11H6Co2O7
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: -3714.47295750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3553 -0.7921 -3.5249 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5563 -126.7572 -135.3269 2.1100 1.1899 3.9578

JOB |

Energies

Energy Value Units
SCF Done: -3714.47295750 Eh
Zero-point correction 0.147612 Eh
Thermal correction to Energy 0.169410 Eh
Thermal correction to Enthalpy 0.170354 Eh
Thermal correction to Gibbs Free Energy 0.096008 Eh
Sum of electronic and zero-point Energies -3714.325345 Eh
Sum of electronic and thermal Energies -3714.303548 Eh
Sum of electronic and thermal Enthalpies -3714.302604 Eh
Sum of electronic and thermal Free Energies -3714.376950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3553 -0.7921 -3.5249 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5563 -126.7571 -135.3269 2.1100 1.1899 3.9578

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