GENERAL INFO

Title: Catalyst_11_Unbound
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480286
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: -1839.22631017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1308 -1.4526 3.3890 6.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1826 -180.4258 -219.5952 1.2322 -0.5017 5.8236

JOB |

Energies

Energy Value Units
SCF Done: -1839.22631017 Eh
Zero-point correction 0.406707 Eh
Thermal correction to Energy 0.440714 Eh
Thermal correction to Enthalpy 0.441658 Eh
Thermal correction to Gibbs Free Energy 0.339234 Eh
Sum of electronic and zero-point Energies -1838.819603 Eh
Sum of electronic and thermal Energies -1838.785596 Eh
Sum of electronic and thermal Enthalpies -1838.784652 Eh
Sum of electronic and thermal Free Energies -1838.887076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1308 -1.4526 3.3890 6.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1826 -180.4258 -219.5952 1.2322 -0.5017 5.8236

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