GENERAL INFO

Title: Catalyst_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480282
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C19H23NO10Rh2
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: -1764.23290248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4695 2.5091 -2.2622 3.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9556 -195.9208 -195.8865 -23.3067 -9.3060 -1.6856

JOB |

Energies

Energy Value Units
SCF Done: -1764.23290248 Eh
Zero-point correction 0.419833 Eh
Thermal correction to Energy 0.452670 Eh
Thermal correction to Enthalpy 0.453614 Eh
Thermal correction to Gibbs Free Energy 0.354032 Eh
Sum of electronic and zero-point Energies -1763.813070 Eh
Sum of electronic and thermal Energies -1763.780232 Eh
Sum of electronic and thermal Enthalpies -1763.779288 Eh
Sum of electronic and thermal Free Energies -1763.878871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4695 2.5091 -2.2622 3.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9556 -195.9208 -195.8865 -23.3067 -9.3060 -1.6856

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