GENERAL INFO

Title: TS1-dashdash
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216210
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C28H30N2O5Ru
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: -1664.76032501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1102 0.2718 -0.0368 2.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5084 -205.8047 -223.0051 -8.8058 3.1858 -5.8391

JOB |

Energies

Energy Value Units
SCF Done: -1664.76032501 Eh
Zero-point correction 0.523894 Eh
Thermal correction to Energy 0.558997 Eh
Thermal correction to Enthalpy 0.559941 Eh
Thermal correction to Gibbs Free Energy 0.455216 Eh
Sum of electronic and zero-point Energies -1664.236431 Eh
Sum of electronic and thermal Energies -1664.201328 Eh
Sum of electronic and thermal Enthalpies -1664.200384 Eh
Sum of electronic and thermal Free Energies -1664.305109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1101 0.2718 -0.0367 2.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5086 -205.8048 -223.0051 -8.8058 3.1858 -5.8391

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