GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s9_open
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3421
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S9
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3583.82346797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1333 4.8942 -2.6761 5.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3877 -140.9999 -137.4308 -17.2347 -18.9006 -1.4775

JOB |

Energies

Energy Value Units
SCF Done: -3583.82346797 Eh
Zero-point correction 0.012528 Eh
Thermal correction to Energy 0.026249 Eh
Thermal correction to Enthalpy 0.027193 Eh
Thermal correction to Gibbs Free Energy -0.033502 Eh
Sum of electronic and zero-point Energies -3583.810940 Eh
Sum of electronic and thermal Energies -3583.797219 Eh
Sum of electronic and thermal Enthalpies -3583.796275 Eh
Sum of electronic and thermal Free Energies -3583.856970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1333 4.8942 -2.6761 5.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3877 -140.9999 -137.4308 -17.2347 -18.9006 -1.4775

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