GENERAL INFO

Title: Catalyst_11_Bound
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480287
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C21H21NO10Rh2
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: -1839.22576042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4659 1.9286 -4.5009 5.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8073 -192.3396 -208.9973 -15.8863 0.4746 4.5525

JOB |

Energies

Energy Value Units
SCF Done: -1839.22576042 Eh
Zero-point correction 0.406666 Eh
Thermal correction to Energy 0.440642 Eh
Thermal correction to Enthalpy 0.441586 Eh
Thermal correction to Gibbs Free Energy 0.339571 Eh
Sum of electronic and zero-point Energies -1838.819094 Eh
Sum of electronic and thermal Energies -1838.785119 Eh
Sum of electronic and thermal Enthalpies -1838.784175 Eh
Sum of electronic and thermal Free Energies -1838.886189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4659 1.9286 -4.5009 5.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8074 -192.3397 -208.9973 -15.8863 0.4746 4.5525

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