GENERAL INFO

Title: /Rh2(s-dosp)4_system dosp_Rhcarbene_aabb_trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315427
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C55H58N4O18Rh2S4
Calculation type: Geometry optimization Minimum
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: -5515.68755530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2935 -8.9183 -0.8486 13.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-488.3666 -535.9655 -500.4211 -39.8581 33.1078 -17.9015

JOB |

Energies

Energy Value Units
SCF Done: -5515.68755530 Eh
Zero-point correction 1.096020 Eh
Thermal correction to Energy 1.174170 Eh
Thermal correction to Enthalpy 1.175114 Eh
Thermal correction to Gibbs Free Energy 0.976159 Eh
Sum of electronic and zero-point Energies -5514.591535 Eh
Sum of electronic and thermal Energies -5514.513386 Eh
Sum of electronic and thermal Enthalpies -5514.512441 Eh
Sum of electronic and thermal Free Energies -5514.711397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2935 -8.9183 -0.8486 13.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-488.3665 -535.9656 -500.4211 -39.8580 33.1079 -17.9014

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