GENERAL INFO

Title: /enamine 1c_DCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271405
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C26H41NO7Si
Calculation type: Geometry optimization Minimum
Method(s): RM062X - Grimme-D3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1885.70493528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1024 0.6564 1.3364 9.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1560 -202.8163 -203.4258 2.8489 -7.2421 6.2517

JOB |

Energies

Energy Value Units
SCF Done: -1885.70493528 Eh
Zero-point correction 0.648603 Eh
Thermal correction to Energy 0.688751 Eh
Thermal correction to Enthalpy 0.689695 Eh
Thermal correction to Gibbs Free Energy 0.573827 Eh
Sum of electronic and zero-point Energies -1885.056332 Eh
Sum of electronic and thermal Energies -1885.016185 Eh
Sum of electronic and thermal Enthalpies -1885.015240 Eh
Sum of electronic and thermal Free Energies -1885.131109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1024 0.6564 1.3364 9.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1559 -202.8163 -203.4258 2.8488 -7.2421 6.2517

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