GENERAL INFO

Title: TS3c-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328976
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: -3023.96866469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0547 -1.6311 -2.3177 9.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.5583 -366.1155 -358.0455 -6.5460 -1.5935 2.4382

JOB |

Energies

Energy Value Units
SCF Done: -3023.96866469 Eh
Zero-point correction 1.006495 Eh
Thermal correction to Energy 1.074151 Eh
Thermal correction to Enthalpy 1.075095 Eh
Thermal correction to Gibbs Free Energy 0.896784 Eh
Sum of electronic and zero-point Energies -3022.962170 Eh
Sum of electronic and thermal Energies -3022.894514 Eh
Sum of electronic and thermal Enthalpies -3022.893570 Eh
Sum of electronic and thermal Free Energies -3023.071880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0547 -1.6311 -2.3177 9.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.5582 -366.1155 -358.0454 -6.5460 -1.5936 2.4382

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