GENERAL INFO

Title: /PathB B4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5073
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: -3487.88706156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8095 2.5701 0.5508 2.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3647 -109.3861 -105.2221 -2.7074 -0.8901 -1.9872

JOB |

Energies

Energy Value Units
SCF Done: -3487.88706156 Eh
Zero-point correction 0.129833 Eh
Thermal correction to Energy 0.148008 Eh
Thermal correction to Enthalpy 0.148952 Eh
Thermal correction to Gibbs Free Energy 0.081528 Eh
Sum of electronic and zero-point Energies -3487.757229 Eh
Sum of electronic and thermal Energies -3487.739054 Eh
Sum of electronic and thermal Enthalpies -3487.738110 Eh
Sum of electronic and thermal Free Energies -3487.805533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8095 2.5701 0.5508 2.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3647 -109.3861 -105.2221 -2.7074 -0.8901 -1.9872

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