GENERAL INFO

Title: Catalyst_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480280
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C25H29NO10Rh2S
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: -2394.69701052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7931 6.6101 -4.4260 8.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6552 -240.9401 -249.2028 8.1349 -3.4024 -2.0713

JOB |

Energies

Energy Value Units
SCF Done: -2394.69701052 Eh
Zero-point correction 0.521252 Eh
Thermal correction to Energy 0.562366 Eh
Thermal correction to Enthalpy 0.563310 Eh
Thermal correction to Gibbs Free Energy 0.445532 Eh
Sum of electronic and zero-point Energies -2394.175758 Eh
Sum of electronic and thermal Energies -2394.134645 Eh
Sum of electronic and thermal Enthalpies -2394.133701 Eh
Sum of electronic and thermal Free Energies -2394.251479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7931 6.6101 -4.4260 8.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6552 -240.9402 -249.2028 8.1349 -3.4024 -2.0713

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