GENERAL INFO

Title: TS2c-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328977
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: -3023.97220715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0567 -5.3783 -0.0484 10.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.0741 -359.5645 -361.7499 -13.6822 2.0065 -1.9342

JOB |

Energies

Energy Value Units
SCF Done: -3023.97220715 Eh
Zero-point correction 1.006352 Eh
Thermal correction to Energy 1.073913 Eh
Thermal correction to Enthalpy 1.074857 Eh
Thermal correction to Gibbs Free Energy 0.897385 Eh
Sum of electronic and zero-point Energies -3022.965855 Eh
Sum of electronic and thermal Energies -3022.898295 Eh
Sum of electronic and thermal Enthalpies -3022.897350 Eh
Sum of electronic and thermal Free Energies -3023.074822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0567 -5.3783 -0.0484 10.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.0739 -359.5645 -361.7498 -13.6822 2.0065 -1.9342

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