GENERAL INFO

Title: /Triplets_and_Bond_Dissociation_Energies 42_wB97XD_def2svp_SMD-DCM_ener_opt_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492457
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C17H20NO2P
Calculation type: Geometry optimization Minimum
Method(s): rwb97xd 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: -1205.44061319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8480 0.4401 -1.9627 3.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9865 -114.2848 -129.4613 4.2888 1.9098 0.2818

JOB |

Energies

Energy Value Units
SCF Done: -1205.44061319 Eh
Zero-point correction 0.339374 Eh
Thermal correction to Energy 0.360080 Eh
Thermal correction to Enthalpy 0.361025 Eh
Thermal correction to Gibbs Free Energy 0.287589 Eh
Sum of electronic and zero-point Energies -1205.101240 Eh
Sum of electronic and thermal Energies -1205.080533 Eh
Sum of electronic and thermal Enthalpies -1205.079589 Eh
Sum of electronic and thermal Free Energies -1205.153024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8480 0.4401 -1.9627 3.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9865 -114.2848 -129.4613 4.2888 1.9098 0.2818

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