GENERAL INFO

Title: /TA_TT_energy_study Bach_iPr_TT_TS1_SiH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216507
Program: Gaussian 16 AS64L-G16RevC.01
Author: Guo, Wentao
Formula: C20H28O10Rh2Si
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2039.96302181 Eh
Zero-point correction 0.457784 Eh
Thermal correction to Energy 0.496358 Eh
Thermal correction to Enthalpy 0.497302 Eh
Thermal correction to Gibbs Free Energy 0.384598 Eh
Sum of electronic and zero-point Energies -2039.505237 Eh
Sum of electronic and thermal Energies -2039.466664 Eh
Sum of electronic and thermal Enthalpies -2039.465720 Eh
Sum of electronic and thermal Free Energies -2039.578424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3883 2.7674 1.6282 5.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2794 -197.4678 -224.6945 -4.6407 8.1104 5.2627

JOB |

Energies

Energy Value Units
SCF Done: -2039.96302181 Eh
Zero-point correction 0.457784 Eh
Thermal correction to Energy 0.496358 Eh
Thermal correction to Enthalpy 0.497302 Eh
Thermal correction to Gibbs Free Energy 0.384598 Eh
Sum of electronic and zero-point Energies -2039.505237 Eh
Sum of electronic and thermal Energies -2039.466664 Eh
Sum of electronic and thermal Enthalpies -2039.465720 Eh
Sum of electronic and thermal Free Energies -2039.578424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3883 2.7674 1.6282 5.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2794 -197.4678 -224.6945 -4.6407 8.1104 5.2627

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