GENERAL INFO

Title: /Catalyzed_Nitrene/5-membered P_Solvent
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500939
Program: Gaussian 16 ES64L-G16RevC.01
Author: Morrow, Emma
Formula: C21H27NO10Rh2
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: -1842.88677523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6036 -0.3195 -0.9673 6.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6429 -236.2002 -205.2818 -0.1874 -0.3808 4.8969

JOB |

Energies

Energy Value Units
SCF Done: -1842.88677523 Eh
Zero-point correction 0.477607 Eh
Thermal correction to Energy 0.513121 Eh
Thermal correction to Enthalpy 0.514065 Eh
Thermal correction to Gibbs Free Energy 0.407567 Eh
Sum of electronic and zero-point Energies -1842.409168 Eh
Sum of electronic and thermal Energies -1842.373654 Eh
Sum of electronic and thermal Enthalpies -1842.372710 Eh
Sum of electronic and thermal Free Energies -1842.479208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6036 -0.3195 -0.9673 6.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6430 -236.2002 -205.2818 -0.1873 -0.3808 4.8969

Report data Creative Commons License
This HTML file Creative Commons License