GENERAL INFO

Title: enoneTS-IRC-P-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216241
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C33H32N2O2Ru
Calculation type: Geometry optimization Minimum
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: -1630.77364373 Eh

Spin

S^2

S**2 before annihilation = 2.0218

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5745 -3.9936 1.2583 4.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9611 -208.6363 -246.2196 -8.3500 -0.1521 8.8633

JOB |

Energies

Energy Value Units
SCF Done: -1630.77364373 Eh
Zero-point correction 0.565071 Eh
Thermal correction to Energy 0.600040 Eh
Thermal correction to Enthalpy 0.600984 Eh
Thermal correction to Gibbs Free Energy 0.495753 Eh
Sum of electronic and zero-point Energies -1630.208573 Eh
Sum of electronic and thermal Energies -1630.173604 Eh
Sum of electronic and thermal Enthalpies -1630.172660 Eh
Sum of electronic and thermal Free Energies -1630.277891 Eh

Spin

S^2

S**2 before annihilation = 2.0218

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5745 -3.9936 1.2583 4.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9611 -208.6363 -246.2196 -8.3500 -0.1521 8.8633

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