GENERAL INFO

Title: /Rh2(s-dosp)4_system dosp_TS0_aabb2_cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315422
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C55H58N6O18Rh2S4
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -5625.18364188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2544 -4.3728 -3.7308 12.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-533.7477 -481.5718 -534.0264 -13.1030 38.9186 -22.7950

JOB |

Energies

Energy Value Units
SCF Done: -5625.18364187 Eh
Zero-point correction 1.104070 Eh
Thermal correction to Energy 1.183875 Eh
Thermal correction to Enthalpy 1.184819 Eh
Thermal correction to Gibbs Free Energy 0.983722 Eh
Sum of electronic and zero-point Energies -5624.079572 Eh
Sum of electronic and thermal Energies -5623.999767 Eh
Sum of electronic and thermal Enthalpies -5623.998823 Eh
Sum of electronic and thermal Free Energies -5624.199919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2544 -4.3728 -3.7307 12.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-533.7477 -481.5718 -534.0265 -13.1030 38.9186 -22.7950

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