GENERAL INFO

Title: /enamine/DCM TS2c_DCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248753
Program: Gaussian 16 ES64L-G16RevA.03
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: -1885.61798141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4826 -5.6556 -0.0475 6.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6496 -193.6877 -220.5526 -10.9683 5.4741 7.5728

JOB |

Energies

Energy Value Units
SCF Done: -1885.61798141 Eh
Zero-point correction 0.650525 Eh
Thermal correction to Energy 0.689587 Eh
Thermal correction to Enthalpy 0.690531 Eh
Thermal correction to Gibbs Free Energy 0.577444 Eh
Sum of electronic and zero-point Energies -1884.967457 Eh
Sum of electronic and thermal Energies -1884.928395 Eh
Sum of electronic and thermal Enthalpies -1884.927451 Eh
Sum of electronic and thermal Free Energies -1885.040538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4826 -5.6556 -0.0475 6.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6496 -193.6877 -220.5526 -10.9683 5.4741 7.5728

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