GENERAL INFO

Title: Fig6TS2u_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478935
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C38H42O7Si
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: -2288.66274281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0045 1.4140 0.2642 1.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9321 -255.9889 -269.0079 -7.0515 8.5057 -8.1069

JOB |

Energies

Energy Value Units
SCF Done: -2288.66274281 Eh
Zero-point correction 0.730371 Eh
Thermal correction to Energy 0.774475 Eh
Thermal correction to Enthalpy 0.775419 Eh
Thermal correction to Gibbs Free Energy 0.652751 Eh
Sum of electronic and zero-point Energies -2287.932371 Eh
Sum of electronic and thermal Energies -2287.888268 Eh
Sum of electronic and thermal Enthalpies -2287.887323 Eh
Sum of electronic and thermal Free Energies -2288.009992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0045 1.4140 0.2642 1.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9322 -255.9890 -269.0080 -7.0515 8.5058 -8.1068

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