GENERAL INFO

Title: Fig8TS2f_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478938
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C24H36O9Si
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: -1902.15270517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2122 2.4367 0.2855 2.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5382 -185.8924 -213.2829 11.0685 11.1755 3.8180

JOB |

Energies

Energy Value Units
SCF Done: -1902.15270517 Eh
Zero-point correction 0.582888 Eh
Thermal correction to Energy 0.620864 Eh
Thermal correction to Enthalpy 0.621809 Eh
Thermal correction to Gibbs Free Energy 0.512613 Eh
Sum of electronic and zero-point Energies -1901.569817 Eh
Sum of electronic and thermal Energies -1901.531841 Eh
Sum of electronic and thermal Enthalpies -1901.530897 Eh
Sum of electronic and thermal Free Energies -1901.640092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2122 2.4367 0.2855 2.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5382 -185.8924 -213.2829 11.0685 11.1756 3.8180

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