GENERAL INFO

Title: Catalyst_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480283
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C19H23NO9Rh2S
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: -2087.22235068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9236 5.0075 3.7608 6.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0743 -194.0098 -212.6057 13.0603 -8.8064 -5.2153

JOB |

Energies

Energy Value Units
SCF Done: -2087.22235068 Eh
Zero-point correction 0.416367 Eh
Thermal correction to Energy 0.450034 Eh
Thermal correction to Enthalpy 0.450978 Eh
Thermal correction to Gibbs Free Energy 0.346552 Eh
Sum of electronic and zero-point Energies -2086.805984 Eh
Sum of electronic and thermal Energies -2086.772317 Eh
Sum of electronic and thermal Enthalpies -2086.771373 Eh
Sum of electronic and thermal Free Energies -2086.875798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9236 5.0075 3.7609 6.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0743 -194.0097 -212.6056 13.0603 -8.8064 -5.2153

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