GENERAL INFO

Title: /model TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248778
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C18H30O3Si
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: -1218.71931766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8190 4.4112 -0.3827 7.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1227 -131.3185 -143.6157 1.1690 -1.1486 1.3121

JOB |

Energies

Energy Value Units
SCF Done: -1218.71931766 Eh
Zero-point correction 0.452679 Eh
Thermal correction to Energy 0.478003 Eh
Thermal correction to Enthalpy 0.478947 Eh
Thermal correction to Gibbs Free Energy 0.398691 Eh
Sum of electronic and zero-point Energies -1218.266638 Eh
Sum of electronic and thermal Energies -1218.241315 Eh
Sum of electronic and thermal Enthalpies -1218.240371 Eh
Sum of electronic and thermal Free Energies -1218.320627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8190 4.4112 -0.3827 7.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1228 -131.3185 -143.6157 1.1689 -1.1486 1.3121

Report data Creative Commons License
This HTML file Creative Commons License