GENERAL INFO

Title: /TA_TT_energy_study Bach_iPr_TA_TS1_SiH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216512
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C20H28O10Rh2Si
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -2039.96069488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5888 4.8666 2.9610 6.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5596 -199.1104 -223.4397 3.4041 16.9702 1.0236

JOB |

Energies

Energy Value Units
SCF Done: -2039.96069488 Eh
Zero-point correction 0.458426 Eh
Thermal correction to Energy 0.497022 Eh
Thermal correction to Enthalpy 0.497966 Eh
Thermal correction to Gibbs Free Energy 0.384391 Eh
Sum of electronic and zero-point Energies -2039.502269 Eh
Sum of electronic and thermal Energies -2039.463673 Eh
Sum of electronic and thermal Enthalpies -2039.462729 Eh
Sum of electronic and thermal Free Energies -2039.576304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5888 4.8666 2.9610 6.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5597 -199.1105 -223.4398 3.4041 16.9702 1.0237

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