GENERAL INFO

Title: /enamine INT1c_DCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271409
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1885.67860938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3756 0.7182 -3.1601 3.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4582 -217.1969 -204.4940 -11.8209 -3.3855 -12.5540

JOB |

Energies

Energy Value Units
SCF Done: -1885.67860938 Eh
Zero-point correction 0.650153 Eh
Thermal correction to Energy 0.689783 Eh
Thermal correction to Enthalpy 0.690727 Eh
Thermal correction to Gibbs Free Energy 0.577319 Eh
Sum of electronic and zero-point Energies -1885.028456 Eh
Sum of electronic and thermal Energies -1884.988826 Eh
Sum of electronic and thermal Enthalpies -1884.987882 Eh
Sum of electronic and thermal Free Energies -1885.101290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3756 0.7182 -3.1601 3.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4583 -217.1969 -204.4941 -11.8209 -3.3855 -12.5540

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