GENERAL INFO

Title: /Triplets_and_Bond_Dissociation_Energies 30_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492451
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C25H20NPS
Calculation type: Geometry optimization Minimum
Method(s): uwb97xd nosymm - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1757.77050722 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8685 -0.2281 -6.7375 7.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8123 -146.6722 -187.3451 3.1006 -9.3609 -1.5317

JOB |

Energies

Energy Value Units
SCF Done: -1757.77050722 Eh
Zero-point correction 0.383127 Eh
Thermal correction to Energy 0.406683 Eh
Thermal correction to Enthalpy 0.407627 Eh
Thermal correction to Gibbs Free Energy 0.326842 Eh
Sum of electronic and zero-point Energies -1757.387380 Eh
Sum of electronic and thermal Energies -1757.363824 Eh
Sum of electronic and thermal Enthalpies -1757.362880 Eh
Sum of electronic and thermal Free Energies -1757.443665 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8685 -0.2281 -6.7375 7.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8123 -146.6722 -187.3451 3.1006 -9.3609 -1.5317

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