GENERAL INFO

Title: /Rh2(s-dosp)4_system dosp_TS0_abbb_trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315420
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: -5625.16797090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7616 -7.2801 4.0739 9.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-480.0840 -538.4503 -507.9274 67.6575 25.1873 3.6215

JOB |

Energies

Energy Value Units
SCF Done: -5625.16797090 Eh
Zero-point correction 1.102883 Eh
Thermal correction to Energy 1.183352 Eh
Thermal correction to Enthalpy 1.184297 Eh
Thermal correction to Gibbs Free Energy 0.977889 Eh
Sum of electronic and zero-point Energies -5624.065088 Eh
Sum of electronic and thermal Energies -5623.984618 Eh
Sum of electronic and thermal Enthalpies -5623.983674 Eh
Sum of electronic and thermal Free Energies -5624.190082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7616 -7.2801 4.0739 9.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-480.0840 -538.4504 -507.9274 67.6575 25.1875 3.6214

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