GENERAL INFO

Title: TS1b-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328946
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C58H66O9Rh2Si
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
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: -3432.24115773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6750 -4.5076 7.3466 10.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.5971 -388.3054 -436.7994 -2.7108 1.4824 2.4229

JOB |

Energies

Energy Value Units
SCF Done: -3432.24115773 Eh
Zero-point correction 1.107315 Eh
Thermal correction to Energy 1.182641 Eh
Thermal correction to Enthalpy 1.183585 Eh
Thermal correction to Gibbs Free Energy 0.989755 Eh
Sum of electronic and zero-point Energies -3431.133843 Eh
Sum of electronic and thermal Energies -3431.058517 Eh
Sum of electronic and thermal Enthalpies -3431.057572 Eh
Sum of electronic and thermal Free Energies -3431.251403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6750 -4.5076 7.3466 10.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.5972 -388.3054 -436.7994 -2.7108 1.4824 2.4229

Report data Creative Commons License
This HTML file Creative Commons License