GENERAL INFO

Title: /PathC C4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5083
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C9H6Co2O5
Calculation type: Geometry optimization Minimum
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: -3487.89198879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3672 -1.9820 -0.2208 2.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4486 -108.3595 -105.4376 -2.4449 -0.3444 1.1323

JOB |

Energies

Energy Value Units
SCF Done: -3487.89198879 Eh
Zero-point correction 0.129320 Eh
Thermal correction to Energy 0.147591 Eh
Thermal correction to Enthalpy 0.148535 Eh
Thermal correction to Gibbs Free Energy 0.081100 Eh
Sum of electronic and zero-point Energies -3487.762668 Eh
Sum of electronic and thermal Energies -3487.744398 Eh
Sum of electronic and thermal Enthalpies -3487.743454 Eh
Sum of electronic and thermal Free Energies -3487.810889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3672 -1.9820 -0.2208 2.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4486 -108.3595 -105.4376 -2.4449 -0.3444 1.1323

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