GENERAL INFO

Title: /enamine/DCM TS3c_DCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248755
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: -1885.62267401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8077 -6.4712 2.3239 7.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1488 -189.7232 -223.0487 -10.8144 2.7551 5.5336

JOB |

Energies

Energy Value Units
SCF Done: -1885.62267401 Eh
Zero-point correction 0.651575 Eh
Thermal correction to Energy 0.690035 Eh
Thermal correction to Enthalpy 0.690979 Eh
Thermal correction to Gibbs Free Energy 0.578698 Eh
Sum of electronic and zero-point Energies -1884.971099 Eh
Sum of electronic and thermal Energies -1884.932639 Eh
Sum of electronic and thermal Enthalpies -1884.931695 Eh
Sum of electronic and thermal Free Energies -1885.043976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8077 -6.4712 2.3239 7.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1488 -189.7232 -223.0487 -10.8145 2.7551 5.5336

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