GENERAL INFO

Title: /reac_prod_actspec_cyc/opt fs7
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3415
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: FS7
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: -1 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: -2887.12532884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6363 -5.7917 -0.4405 5.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9419 -119.8821 -102.7401 4.4886 -1.6114 0.4695

JOB |

Energies

Energy Value Units
SCF Done: -2887.12532884 Eh
Zero-point correction 0.012069 Eh
Thermal correction to Energy 0.023429 Eh
Thermal correction to Enthalpy 0.024373 Eh
Thermal correction to Gibbs Free Energy -0.027932 Eh
Sum of electronic and zero-point Energies -2887.113260 Eh
Sum of electronic and thermal Energies -2887.101900 Eh
Sum of electronic and thermal Enthalpies -2887.100955 Eh
Sum of electronic and thermal Free Energies -2887.153261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6363 -5.7917 -0.4405 5.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9419 -119.8821 -102.7401 4.4886 -1.6114 0.4695

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