GENERAL INFO

Title: rh2mes4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328941
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C40H44O8Rh2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -2369.98317285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 0.0110 -0.0311 0.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.6643 -273.2917 -272.5168 -5.3471 -0.1030 -0.1481

JOB |

Energies

Energy Value Units
SCF Done: -2369.98317285 Eh
Zero-point correction 0.758261 Eh
Thermal correction to Energy 0.810961 Eh
Thermal correction to Enthalpy 0.811905 Eh
Thermal correction to Gibbs Free Energy 0.666795 Eh
Sum of electronic and zero-point Energies -2369.224912 Eh
Sum of electronic and thermal Energies -2369.172212 Eh
Sum of electronic and thermal Enthalpies -2369.171268 Eh
Sum of electronic and thermal Free Energies -2369.316377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 0.0110 -0.0311 0.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.6643 -273.2917 -272.5168 -5.3471 -0.1030 -0.1481

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