GENERAL INFO

Title: RhcodCO3H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194800
Program: Gaussian 16 ES64L-G16RevA.03
Author: Deng, Chao
Formula: C9H13O3Rh
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -685.633851405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0863 0.9926 -1.1158 3.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7350 -88.4575 -89.1865 5.0071 -5.6174 2.6022

JOB |

Energies

Energy Value Units
SCF Done: -685.633851405 Eh
Zero-point correction 0.212231 Eh
Thermal correction to Energy 0.224537 Eh
Thermal correction to Enthalpy 0.225481 Eh
Thermal correction to Gibbs Free Energy 0.173314 Eh
Sum of electronic and zero-point Energies -685.421620 Eh
Sum of electronic and thermal Energies -685.409314 Eh
Sum of electronic and thermal Enthalpies -685.408370 Eh
Sum of electronic and thermal Free Energies -685.460537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0863 0.9925 -1.1158 3.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7350 -88.4576 -89.1865 5.0071 -5.6174 2.6022

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