GENERAL INFO

Title: /1s 1s_TS2_endo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305505
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C18H27NO6Si
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: -1497.25746651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4338 -0.3488 4.5276 4.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2050 -149.6978 -159.0131 15.7397 -12.8770 5.5624

JOB |

Energies

Energy Value Units
SCF Done: -1497.25746651 Eh
Zero-point correction 0.437623 Eh
Thermal correction to Energy 0.466751 Eh
Thermal correction to Enthalpy 0.467696 Eh
Thermal correction to Gibbs Free Energy 0.378154 Eh
Sum of electronic and zero-point Energies -1496.819844 Eh
Sum of electronic and thermal Energies -1496.790715 Eh
Sum of electronic and thermal Enthalpies -1496.789771 Eh
Sum of electronic and thermal Free Energies -1496.879312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4338 -0.3488 4.5276 4.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2050 -149.6978 -159.0131 15.7397 -12.8770 5.5624

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