GENERAL INFO

Title: Catalyst_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480284
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C19H19NO9Rh2S
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: -2084.76946209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9577 0.0129 -1.2511 1.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9169 -207.8018 -193.3867 -19.7184 -6.0235 3.3344

JOB |

Energies

Energy Value Units
SCF Done: -2084.76946209 Eh
Zero-point correction 0.368809 Eh
Thermal correction to Energy 0.401385 Eh
Thermal correction to Enthalpy 0.402329 Eh
Thermal correction to Gibbs Free Energy 0.302399 Eh
Sum of electronic and zero-point Energies -2084.400653 Eh
Sum of electronic and thermal Energies -2084.368077 Eh
Sum of electronic and thermal Enthalpies -2084.367133 Eh
Sum of electronic and thermal Free Energies -2084.467064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9576 0.0130 -1.2511 1.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9169 -207.8018 -193.3867 -19.7184 -6.0235 3.3344

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