GENERAL INFO

Title: /Rh2(s-dosp)4_system dosp_Rhcarbene_abbb_trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315423
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: -5515.66878098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8242 9.4387 1.0839 9.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.7694 -506.9669 -491.8297 16.2233 -67.0939 33.0301

JOB |

Energies

Energy Value Units
SCF Done: -5515.66878098 Eh
Zero-point correction 1.095395 Eh
Thermal correction to Energy 1.173981 Eh
Thermal correction to Enthalpy 1.174925 Eh
Thermal correction to Gibbs Free Energy 0.971521 Eh
Sum of electronic and zero-point Energies -5514.573386 Eh
Sum of electronic and thermal Energies -5514.494800 Eh
Sum of electronic and thermal Enthalpies -5514.493856 Eh
Sum of electronic and thermal Free Energies -5514.697260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8242 9.4387 1.0839 9.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.7694 -506.9669 -491.8297 16.2233 -67.0939 33.0301

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