GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215831
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C35H39N3O4RhZn
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3711.03757680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4576 2.6079 -0.9586 12.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0838 -230.1863 -253.9999 -15.1487 -0.4785 4.1848

JOB |

Energies

Energy Value Units
SCF Done: -3711.03757680 Eh
Zero-point correction 0.670926 Eh
Thermal correction to Energy 0.748143 Eh
Thermal correction to Enthalpy 0.749420 Eh
Thermal correction to Gibbs Free Energy 0.541834 Eh
Sum of electronic and zero-point Energies -3710.366651 Eh
Sum of electronic and thermal Energies -3710.289433 Eh
Sum of electronic and thermal Enthalpies -3710.288157 Eh
Sum of electronic and thermal Free Energies -3710.495743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4576 2.6079 -0.9585 12.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0837 -230.1862 -253.9999 -15.1488 -0.4784 4.1848

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