GENERAL INFO

Title: /Geom_Opt TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79461
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C28H36N2NiO
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1444.48507085 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4124 -2.5029 -1.3099 10.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7297 -167.2232 -202.1379 -11.1816 -4.6010 0.5511

JOB |

Energies

Energy Value Units
SCF Done: -1444.48507085 Eh
Zero-point correction 0.582973 Eh
Thermal correction to Energy 0.614675 Eh
Thermal correction to Enthalpy 0.615619 Eh
Thermal correction to Gibbs Free Energy 0.518293 Eh
Sum of electronic and zero-point Energies -1443.902098 Eh
Sum of electronic and thermal Energies -1443.870396 Eh
Sum of electronic and thermal Enthalpies -1443.869452 Eh
Sum of electronic and thermal Free Energies -1443.966778 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4125 -2.5029 -1.3099 10.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7298 -167.2232 -202.1379 -11.1817 -4.6010 0.5511

Report data Creative Commons License
This HTML file Creative Commons License