GENERAL INFO

Title: TS3c-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328958
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C57H62O9Rh2
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: -3102.44596887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2310 2.1139 6.1326 6.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.1547 -376.1338 -420.8028 8.4139 3.7183 1.9749

JOB |

Energies

Energy Value Units
SCF Done: -3102.44596887 Eh
Zero-point correction 1.065433 Eh
Thermal correction to Energy 1.134792 Eh
Thermal correction to Enthalpy 1.135737 Eh
Thermal correction to Gibbs Free Energy 0.956979 Eh
Sum of electronic and zero-point Energies -3101.380536 Eh
Sum of electronic and thermal Energies -3101.311176 Eh
Sum of electronic and thermal Enthalpies -3101.310232 Eh
Sum of electronic and thermal Free Energies -3101.488990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2310 2.1139 6.1325 6.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.1548 -376.1338 -420.8029 8.4139 3.7183 1.9749

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