GENERAL INFO

Title: TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216191
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: -1647.00456270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4885 3.0111 -3.0465 6.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4987 -223.3034 -234.9101 -9.6743 8.4489 15.9258

JOB |

Energies

Energy Value Units
SCF Done: -1647.00456270 Eh
Zero-point correction 0.573273 Eh
Thermal correction to Energy 0.608907 Eh
Thermal correction to Enthalpy 0.609851 Eh
Thermal correction to Gibbs Free Energy 0.504693 Eh
Sum of electronic and zero-point Energies -1646.431289 Eh
Sum of electronic and thermal Energies -1646.395656 Eh
Sum of electronic and thermal Enthalpies -1646.394712 Eh
Sum of electronic and thermal Free Energies -1646.499870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4885 3.0111 -3.0464 6.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4990 -223.3034 -234.9101 -9.6741 8.4489 15.9258

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