GENERAL INFO

Title: Rh_cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216131
Program: Gaussian 16 AS64L-G16RevC.01
Author: Laconsay, Croix
Formula: C8H12O8Rh2
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1135.68938257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.2944 0.0015 0.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8027 -113.8348 -138.6221 -0.0003 0.0174 0.0176

JOB |

Energies

Energy Value Units
SCF Done: -1135.68938257 Eh
Zero-point correction 0.212529 Eh
Thermal correction to Energy 0.234002 Eh
Thermal correction to Enthalpy 0.234946 Eh
Thermal correction to Gibbs Free Energy 0.158814 Eh
Sum of electronic and zero-point Energies -1135.476853 Eh
Sum of electronic and thermal Energies -1135.455381 Eh
Sum of electronic and thermal Enthalpies -1135.454436 Eh
Sum of electronic and thermal Free Energies -1135.530568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.2944 0.0015 0.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8027 -113.8348 -138.6221 -0.0003 0.0174 0.0176

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