GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s7
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3427
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S7
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: 0 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: -2787.19056119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3156 0.0000 0.2307 0.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0943 -90.8646 -92.4446 -0.0000 0.4342 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2787.19056119 Eh
Zero-point correction 0.011025 Eh
Thermal correction to Energy 0.020262 Eh
Thermal correction to Enthalpy 0.021206 Eh
Thermal correction to Gibbs Free Energy -0.025502 Eh
Sum of electronic and zero-point Energies -2787.179536 Eh
Sum of electronic and thermal Energies -2787.170299 Eh
Sum of electronic and thermal Enthalpies -2787.169355 Eh
Sum of electronic and thermal Free Energies -2787.216064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3156 0.0000 0.2307 0.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0943 -90.8646 -92.4446 -0.0000 0.4342 0.0000

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