GENERAL INFO

Title: enoneTS-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216237
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C33H32N2O2Ru
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -1630.73723407 Eh

Spin

S^2

S**2 before annihilation = 2.0202

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 -3.1516 -0.1602 3.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1757 -219.7896 -236.9112 -11.7726 2.3398 11.9651

JOB |

Energies

Energy Value Units
SCF Done: -1630.73723407 Eh
Zero-point correction 0.563022 Eh
Thermal correction to Energy 0.597471 Eh
Thermal correction to Enthalpy 0.598415 Eh
Thermal correction to Gibbs Free Energy 0.494487 Eh
Sum of electronic and zero-point Energies -1630.174212 Eh
Sum of electronic and thermal Energies -1630.139763 Eh
Sum of electronic and thermal Enthalpies -1630.138819 Eh
Sum of electronic and thermal Free Energies -1630.242747 Eh

Spin

S^2

S**2 before annihilation = 2.0202

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 -3.1516 -0.1602 3.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.1758 -219.7896 -236.9112 -11.7726 2.3399 11.9651

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