GENERAL INFO

Title: TS1c-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328979
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C55H58O9Rh2
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: -3023.97225410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2415 -3.5331 -1.3950 9.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.7119 -361.8842 -357.5566 -8.9884 -1.6175 -1.5489

JOB |

Energies

Energy Value Units
SCF Done: -3023.97225410 Eh
Zero-point correction 1.006270 Eh
Thermal correction to Energy 1.073886 Eh
Thermal correction to Enthalpy 1.074830 Eh
Thermal correction to Gibbs Free Energy 0.897474 Eh
Sum of electronic and zero-point Energies -3022.965984 Eh
Sum of electronic and thermal Energies -3022.898368 Eh
Sum of electronic and thermal Enthalpies -3022.897424 Eh
Sum of electronic and thermal Free Energies -3023.074781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2415 -3.5331 -1.3950 9.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.7119 -361.8842 -357.5566 -8.9884 -1.6176 -1.5489

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