GENERAL INFO

Title: /Figure3 methyl_n1_insertion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503379
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C52H60O9Rh2
Calculation type: Geometry optimization TS
Method(s):
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: -2911.03587844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3624 -4.4741 2.8639 9.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.0347 -344.0148 -354.6582 -13.9917 13.6515 -3.6931

JOB |

Energies

Energy Value Units
SCF Done: -2911.03587844 Eh
Zero-point correction 1.011458 Eh
Thermal correction to Energy 1.078821 Eh
Thermal correction to Enthalpy 1.079766 Eh
Thermal correction to Gibbs Free Energy 0.903289 Eh
Sum of electronic and zero-point Energies -2910.024420 Eh
Sum of electronic and thermal Energies -2909.957057 Eh
Sum of electronic and thermal Enthalpies -2909.956113 Eh
Sum of electronic and thermal Free Energies -2910.132589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3624 -4.4741 2.8639 9.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.0346 -344.0148 -354.6582 -13.9916 13.6515 -3.6931

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