GENERAL INFO

Title: /enamine/toluene TS3c_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248759
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: -1885.61574828 Eh
Zero-point correction 0.652700 Eh
Thermal correction to Energy 0.691051 Eh
Thermal correction to Enthalpy 0.691995 Eh
Thermal correction to Gibbs Free Energy 0.579890 Eh
Sum of electronic and zero-point Energies -1884.963048 Eh
Sum of electronic and thermal Energies -1884.924698 Eh
Sum of electronic and thermal Enthalpies -1884.923753 Eh
Sum of electronic and thermal Free Energies -1885.035858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6411 5.3092 2.0029 6.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4300 -193.4396 -223.1777 -10.4317 -2.6000 -5.3036

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