GENERAL INFO

Title: /enamine/toluene TS2c_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248761
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C26H41NO7Si
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1885.61158314 Eh
Zero-point correction 0.651713 Eh
Thermal correction to Energy 0.690668 Eh
Thermal correction to Enthalpy 0.691613 Eh
Thermal correction to Gibbs Free Energy 0.578527 Eh
Sum of electronic and zero-point Energies -1884.959870 Eh
Sum of electronic and thermal Energies -1884.920915 Eh
Sum of electronic and thermal Enthalpies -1884.919971 Eh
Sum of electronic and thermal Free Energies -1885.033056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4815 -4.7086 -0.0005 5.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9849 -196.5744 -220.9533 -10.3434 5.0401 7.0640

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