GENERAL INFO

Title: /enamine TS4c_DCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271404
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C26H41NO7Si
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1885.65916512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2089 4.2774 -1.6403 4.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4823 -194.9307 -219.7175 8.5591 10.1142 6.2975

JOB |

Energies

Energy Value Units
SCF Done: -1885.65916512 Eh
Zero-point correction 0.648299 Eh
Thermal correction to Energy 0.686879 Eh
Thermal correction to Enthalpy 0.687823 Eh
Thermal correction to Gibbs Free Energy 0.577170 Eh
Sum of electronic and zero-point Energies -1885.010866 Eh
Sum of electronic and thermal Energies -1884.972286 Eh
Sum of electronic and thermal Enthalpies -1884.971342 Eh
Sum of electronic and thermal Free Energies -1885.081995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2089 4.2774 -1.6403 4.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4823 -194.9307 -219.7175 8.5591 10.1142 6.2975

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