GENERAL INFO

Title: TS6c-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328957
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: -3102.44138756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0394 -6.6997 4.3696 8.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.2302 -368.9627 -416.7895 -8.6752 2.1836 -8.3762

JOB |

Energies

Energy Value Units
SCF Done: -3102.44138756 Eh
Zero-point correction 1.065801 Eh
Thermal correction to Energy 1.135179 Eh
Thermal correction to Enthalpy 1.136123 Eh
Thermal correction to Gibbs Free Energy 0.956652 Eh
Sum of electronic and zero-point Energies -3101.375587 Eh
Sum of electronic and thermal Energies -3101.306209 Eh
Sum of electronic and thermal Enthalpies -3101.305265 Eh
Sum of electronic and thermal Free Energies -3101.484735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0394 -6.6997 4.3696 8.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.2302 -368.9627 -416.7896 -8.6752 2.1836 -8.3761

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