GENERAL INFO

Title: /Triplets_and_Bond_Dissociation_Energies 31-3_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492452
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C25H20NOP
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -1434.75869956 Eh

Spin

S^2

S**2 before annihilation = 2.0421

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5371 2.2659 -2.7945 5.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5937 -140.2944 -168.4957 -5.1132 -10.4049 8.1843

JOB |

Energies

Energy Value Units
SCF Done: -1434.75869956 Eh
Zero-point correction 0.382417 Eh
Thermal correction to Energy 0.405807 Eh
Thermal correction to Enthalpy 0.406752 Eh
Thermal correction to Gibbs Free Energy 0.325701 Eh
Sum of electronic and zero-point Energies -1434.376283 Eh
Sum of electronic and thermal Energies -1434.352892 Eh
Sum of electronic and thermal Enthalpies -1434.351948 Eh
Sum of electronic and thermal Free Energies -1434.432998 Eh

Spin

S^2

S**2 before annihilation = 2.0421

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5371 2.2659 -2.7945 5.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5937 -140.2944 -168.4957 -5.1132 -10.4049 8.1843

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