GENERAL INFO

Title: IM5-dashdash-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216222
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: -1630.76159568 Eh

Spin

S^2

S**2 before annihilation = 2.0194

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1513 -1.1275 0.3320 3.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9328 -234.8489 -237.1001 15.4227 4.2016 8.0601

JOB |

Energies

Energy Value Units
SCF Done: -1630.76159568 Eh
Zero-point correction 0.568562 Eh
Thermal correction to Energy 0.603284 Eh
Thermal correction to Enthalpy 0.604228 Eh
Thermal correction to Gibbs Free Energy 0.499015 Eh
Sum of electronic and zero-point Energies -1630.193034 Eh
Sum of electronic and thermal Energies -1630.158312 Eh
Sum of electronic and thermal Enthalpies -1630.157367 Eh
Sum of electronic and thermal Free Energies -1630.262580 Eh

Spin

S^2

S**2 before annihilation = 2.0194

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1513 -1.1275 0.3320 3.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9329 -234.8489 -237.1002 15.4227 4.2016 8.0601

Report data Creative Commons License
This HTML file Creative Commons License