GENERAL INFO

Title: enoneTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216244
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C33H32N2O2Ru
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: -1630.75208872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0628 -3.6398 0.7110 3.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2706 -221.0209 -236.7785 -13.7199 -0.0207 9.4197

JOB |

Energies

Energy Value Units
SCF Done: -1630.75208872 Eh
Zero-point correction 0.563305 Eh
Thermal correction to Energy 0.597546 Eh
Thermal correction to Enthalpy 0.598490 Eh
Thermal correction to Gibbs Free Energy 0.495138 Eh
Sum of electronic and zero-point Energies -1630.188784 Eh
Sum of electronic and thermal Energies -1630.154543 Eh
Sum of electronic and thermal Enthalpies -1630.153599 Eh
Sum of electronic and thermal Free Energies -1630.256950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0628 -3.6398 0.7110 3.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2709 -221.0212 -236.7785 -13.7198 -0.0206 9.4196

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