GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216205
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C33H33N2O2Rh
Calculation type: Geometry optimization TS
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: -1646.99965309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3539 0.7268 0.4191 2.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1953 -210.6060 -251.0907 7.4246 2.3914 3.6252

JOB |

Energies

Energy Value Units
SCF Done: -1646.99965309 Eh
Zero-point correction 0.576721 Eh
Thermal correction to Energy 0.611925 Eh
Thermal correction to Enthalpy 0.612869 Eh
Thermal correction to Gibbs Free Energy 0.510356 Eh
Sum of electronic and zero-point Energies -1646.422932 Eh
Sum of electronic and thermal Energies -1646.387728 Eh
Sum of electronic and thermal Enthalpies -1646.386784 Eh
Sum of electronic and thermal Free Energies -1646.489297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3539 0.7268 0.4191 2.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1954 -210.6060 -251.0907 7.4245 2.3914 3.6252

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