GENERAL INFO

Title: /PathB B5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5071
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: -3487.88329336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6266 3.4285 -1.1489 4.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1697 -109.3859 -103.5063 4.2306 -1.0356 5.9973

JOB |

Energies

Energy Value Units
SCF Done: -3487.88329336 Eh
Zero-point correction 0.130730 Eh
Thermal correction to Energy 0.148629 Eh
Thermal correction to Enthalpy 0.149573 Eh
Thermal correction to Gibbs Free Energy 0.082867 Eh
Sum of electronic and zero-point Energies -3487.752563 Eh
Sum of electronic and thermal Energies -3487.734665 Eh
Sum of electronic and thermal Enthalpies -3487.733720 Eh
Sum of electronic and thermal Free Energies -3487.800427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6266 3.4285 -1.1489 4.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1697 -109.3859 -103.5063 4.2306 -1.0356 5.9973

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