GENERAL INFO

Title: TS1c-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328961
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: -3102.43320822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6745 -2.3601 -7.0300 8.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.0488 -371.9681 -416.2143 -0.3959 -0.9400 2.0521

JOB |

Energies

Energy Value Units
SCF Done: -3102.43320822 Eh
Zero-point correction 1.063691 Eh
Thermal correction to Energy 1.133990 Eh
Thermal correction to Enthalpy 1.134934 Eh
Thermal correction to Gibbs Free Energy 0.951854 Eh
Sum of electronic and zero-point Energies -3101.369517 Eh
Sum of electronic and thermal Energies -3101.299218 Eh
Sum of electronic and thermal Enthalpies -3101.298274 Eh
Sum of electronic and thermal Free Energies -3101.481355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6745 -2.3601 -7.0300 8.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.0488 -371.9681 -416.2144 -0.3959 -0.9400 2.0521

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