GENERAL INFO

Title: IM5-dash-triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216221
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: -1630.72948501 Eh

Spin

S^2

S**2 before annihilation = 2.0336

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3547 7.3099 0.8544 7.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.3923 -228.6002 -230.3633 2.0330 17.3652 0.5584

JOB |

Energies

Energy Value Units
SCF Done: -1630.72948501 Eh
Zero-point correction 0.568366 Eh
Thermal correction to Energy 0.602852 Eh
Thermal correction to Enthalpy 0.603796 Eh
Thermal correction to Gibbs Free Energy 0.499718 Eh
Sum of electronic and zero-point Energies -1630.161119 Eh
Sum of electronic and thermal Energies -1630.126633 Eh
Sum of electronic and thermal Enthalpies -1630.125689 Eh
Sum of electronic and thermal Free Energies -1630.229767 Eh

Spin

S^2

S**2 before annihilation = 2.0336

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3547 7.3099 0.8544 7.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.3923 -228.6002 -230.3634 2.0330 17.3652 0.5584

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