GENERAL INFO

Title: /PathA A1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5057
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C8H2Co2O6
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -3522.63728807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.5767 1.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8076 -106.9726 -104.2576 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3522.63728807 Eh
Zero-point correction 0.080716 Eh
Thermal correction to Energy 0.099119 Eh
Thermal correction to Enthalpy 0.100063 Eh
Thermal correction to Gibbs Free Energy 0.031445 Eh
Sum of electronic and zero-point Energies -3522.556572 Eh
Sum of electronic and thermal Energies -3522.538169 Eh
Sum of electronic and thermal Enthalpies -3522.537225 Eh
Sum of electronic and thermal Free Energies -3522.605843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.5767 1.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8076 -106.9726 -104.2577 -0.0000 -0.0000 0.0000

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