GENERAL INFO

Title: TS1c-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328970
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C56H60O9Rh2
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: -3063.20790987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2669 -1.7107 -2.1287 6.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.7368 -368.0483 -360.6452 2.7630 -2.1125 -1.2650

JOB |

Energies

Energy Value Units
SCF Done: -3063.20790987 Eh
Zero-point correction 1.037714 Eh
Thermal correction to Energy 1.106228 Eh
Thermal correction to Enthalpy 1.107172 Eh
Thermal correction to Gibbs Free Energy 0.929304 Eh
Sum of electronic and zero-point Energies -3062.170196 Eh
Sum of electronic and thermal Energies -3062.101682 Eh
Sum of electronic and thermal Enthalpies -3062.100738 Eh
Sum of electronic and thermal Free Energies -3062.278606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2668 -1.7107 -2.1287 6.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.7367 -368.0483 -360.6452 2.7630 -2.1126 -1.2650

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