GENERAL INFO

Title: /enamine/DCM TS1c_DCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248756
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: -1885.62686009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1909 0.0275 -1.9515 3.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8725 -217.7629 -190.6246 14.6545 21.4603 1.4702

JOB |

Energies

Energy Value Units
SCF Done: -1885.62686009 Eh
Zero-point correction 0.651045 Eh
Thermal correction to Energy 0.690180 Eh
Thermal correction to Enthalpy 0.691125 Eh
Thermal correction to Gibbs Free Energy 0.575997 Eh
Sum of electronic and zero-point Energies -1884.975815 Eh
Sum of electronic and thermal Energies -1884.936680 Eh
Sum of electronic and thermal Enthalpies -1884.935735 Eh
Sum of electronic and thermal Free Energies -1885.050863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1909 0.0275 -1.9516 3.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8725 -217.7628 -190.6246 14.6545 21.4603 1.4702

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