GENERAL INFO

Title: /Figure3 methyl_n2_migration
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503382
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C53H62O9Rh2
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: -2950.26257917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6271 -5.1540 6.6523 8.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.0416 -353.3475 -392.5561 -0.7569 -10.1834 0.5660

JOB |

Energies

Energy Value Units
SCF Done: -2950.26257917 Eh
Zero-point correction 1.036964 Eh
Thermal correction to Energy 1.106312 Eh
Thermal correction to Enthalpy 1.107256 Eh
Thermal correction to Gibbs Free Energy 0.926812 Eh
Sum of electronic and zero-point Energies -2949.225615 Eh
Sum of electronic and thermal Energies -2949.156267 Eh
Sum of electronic and thermal Enthalpies -2949.155323 Eh
Sum of electronic and thermal Free Energies -2949.335767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6271 -5.1540 6.6523 8.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.0416 -353.3474 -392.5562 -0.7569 -10.1834 0.5660

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