GENERAL INFO

Title: /Triplets_and_Bond_Dissociation_Energies 29_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492448
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C25H20NP
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: -1359.66688870 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0822 -1.8200 -2.1157 3.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9388 -139.4143 -160.4145 1.4069 -2.6027 -4.7664

JOB |

Energies

Energy Value Units
SCF Done: -1359.66688870 Eh
Zero-point correction 0.380102 Eh
Thermal correction to Energy 0.402366 Eh
Thermal correction to Enthalpy 0.403310 Eh
Thermal correction to Gibbs Free Energy 0.325478 Eh
Sum of electronic and zero-point Energies -1359.286786 Eh
Sum of electronic and thermal Energies -1359.264523 Eh
Sum of electronic and thermal Enthalpies -1359.263578 Eh
Sum of electronic and thermal Free Energies -1359.341411 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0822 -1.8200 -2.1157 3.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9388 -139.4143 -160.4145 1.4069 -2.6027 -4.7664

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