GENERAL INFO

Title: TS1c-1(OH)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328978
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: -3023.95063077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9476 -0.9756 1.9704 5.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.1673 -359.2442 -359.2478 0.3024 10.8797 -3.6340

JOB |

Energies

Energy Value Units
SCF Done: -3023.95063077 Eh
Zero-point correction 1.005586 Eh
Thermal correction to Energy 1.073065 Eh
Thermal correction to Enthalpy 1.074010 Eh
Thermal correction to Gibbs Free Energy 0.895525 Eh
Sum of electronic and zero-point Energies -3022.945044 Eh
Sum of electronic and thermal Energies -3022.877565 Eh
Sum of electronic and thermal Enthalpies -3022.876621 Eh
Sum of electronic and thermal Free Energies -3023.055106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9476 -0.9756 1.9704 5.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.1673 -359.2442 -359.2478 0.3023 10.8797 -3.6340

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