GENERAL INFO

Title: /Rh2(s-dosp)4_system dosp_Rhcarbene_aabb2_trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315425
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: -5515.68589488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4089 -7.4274 4.5954 15.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.1769 -517.6872 -509.8353 5.5528 43.3834 22.8994

JOB |

Energies

Energy Value Units
SCF Done: -5515.68589488 Eh
Zero-point correction 1.096873 Eh
Thermal correction to Energy 1.174699 Eh
Thermal correction to Enthalpy 1.175643 Eh
Thermal correction to Gibbs Free Energy 0.977491 Eh
Sum of electronic and zero-point Energies -5514.589022 Eh
Sum of electronic and thermal Energies -5514.511196 Eh
Sum of electronic and thermal Enthalpies -5514.510252 Eh
Sum of electronic and thermal Free Energies -5514.708404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4090 -7.4274 4.5954 15.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.1770 -517.6873 -509.8354 5.5527 43.3834 22.8993

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