GENERAL INFO

Title: Catalyst_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480277
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C19H25NO9Rh2S
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: -2088.42378660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0719 5.4230 -3.2974 7.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8786 -193.5901 -215.1784 -9.4320 -6.0554 7.7279

JOB |

Energies

Energy Value Units
SCF Done: -2088.42378660 Eh
Zero-point correction 0.435034 Eh
Thermal correction to Energy 0.470602 Eh
Thermal correction to Enthalpy 0.471546 Eh
Thermal correction to Gibbs Free Energy 0.367128 Eh
Sum of electronic and zero-point Energies -2087.988752 Eh
Sum of electronic and thermal Energies -2087.953185 Eh
Sum of electronic and thermal Enthalpies -2087.952241 Eh
Sum of electronic and thermal Free Energies -2088.056658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0719 5.4230 -3.2974 7.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8784 -193.5901 -215.1784 -9.4321 -6.0554 7.7280

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