GENERAL INFO

Title: H_don
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216116
Program: Gaussian 16 AS64L-G16RevC.01
Author: Laconsay, Croix
Formula: C22H24O8Rh2
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

JOB |

Energies

Energy Value Units
SCF Done: -1676.63547236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6286 -2.4174 0.0781 8.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7346 -192.3043 -191.4494 -0.9663 0.1737 0.0726

JOB |

Energies

Energy Value Units
SCF Done: -1676.63547236 Eh
Zero-point correction 0.428852 Eh
Thermal correction to Energy 0.463273 Eh
Thermal correction to Enthalpy 0.464218 Eh
Thermal correction to Gibbs Free Energy 0.355903 Eh
Sum of electronic and zero-point Energies -1676.206620 Eh
Sum of electronic and thermal Energies -1676.172199 Eh
Sum of electronic and thermal Enthalpies -1676.171255 Eh
Sum of electronic and thermal Free Energies -1676.279569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6286 -2.4174 0.0781 8.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7347 -192.3043 -191.4494 -0.9663 0.1737 0.0726

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