GENERAL INFO

Title: /Figure3 methyl_n1_migration
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503380
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: -2911.02926538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2018 -5.0755 5.9928 7.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.7122 -348.9278 -394.5241 3.8830 -7.0574 5.1097

JOB |

Energies

Energy Value Units
SCF Done: -2911.02926538 Eh
Zero-point correction 1.007541 Eh
Thermal correction to Energy 1.075996 Eh
Thermal correction to Enthalpy 1.076940 Eh
Thermal correction to Gibbs Free Energy 0.896757 Eh
Sum of electronic and zero-point Energies -2910.021725 Eh
Sum of electronic and thermal Energies -2909.953270 Eh
Sum of electronic and thermal Enthalpies -2909.952326 Eh
Sum of electronic and thermal Free Energies -2910.132508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2018 -5.0754 5.9927 7.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.7122 -348.9279 -394.5240 3.8830 -7.0574 5.1097

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