GENERAL INFO

Title: /Hammett TS_Me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271434
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C29H40O7Si
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: -1944.62042707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -2.0811 -0.1314 2.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0582 -214.7072 -228.7535 4.7750 -9.7835 -8.9517

JOB |

Energies

Energy Value Units
SCF Done: -1944.62042707 Eh
Zero-point correction 0.649058 Eh
Thermal correction to Energy 0.688722 Eh
Thermal correction to Enthalpy 0.689666 Eh
Thermal correction to Gibbs Free Energy 0.575937 Eh
Sum of electronic and zero-point Energies -1943.971369 Eh
Sum of electronic and thermal Energies -1943.931705 Eh
Sum of electronic and thermal Enthalpies -1943.930761 Eh
Sum of electronic and thermal Free Energies -1944.044490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -2.0811 -0.1314 2.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0582 -214.7073 -228.7535 4.7750 -9.7834 -8.9516

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