GENERAL INFO

Title: /Figure3 ipr_n2_migration
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503384
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C54H64O9Rh2
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: -2989.50211366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3105 -4.7609 7.0125 8.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.9817 -361.1515 -398.1020 -3.1455 -13.2851 0.9548

JOB |

Energies

Energy Value Units
SCF Done: -2989.50211366 Eh
Zero-point correction 1.065245 Eh
Thermal correction to Energy 1.136029 Eh
Thermal correction to Enthalpy 1.136973 Eh
Thermal correction to Gibbs Free Energy 0.953510 Eh
Sum of electronic and zero-point Energies -2988.436869 Eh
Sum of electronic and thermal Energies -2988.366085 Eh
Sum of electronic and thermal Enthalpies -2988.365141 Eh
Sum of electronic and thermal Free Energies -2988.548604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3104 -4.7609 7.0125 8.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-384.9817 -361.1515 -398.1020 -3.1455 -13.2851 0.9548

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