GENERAL INFO

Title: Catalyst_13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480289
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C22H23NO9Rh2S
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: -2201.54077796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0039 0.5670 0.3703 1.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1872 -208.1356 -214.9626 7.6727 22.8351 -4.7492

JOB |

Energies

Energy Value Units
SCF Done: -2201.54077796 Eh
Zero-point correction 0.431257 Eh
Thermal correction to Energy 0.467368 Eh
Thermal correction to Enthalpy 0.468312 Eh
Thermal correction to Gibbs Free Energy 0.362319 Eh
Sum of electronic and zero-point Energies -2201.109521 Eh
Sum of electronic and thermal Energies -2201.073410 Eh
Sum of electronic and thermal Enthalpies -2201.072465 Eh
Sum of electronic and thermal Free Energies -2201.178459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0039 0.5670 0.3704 1.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1873 -208.1358 -214.9626 7.6727 22.8352 -4.7492

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