GENERAL INFO

Title: IM3-dashdash
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216228
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C26H26N2O3Ru
Calculation type: Geometry optimization Minimum
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: -1435.76633647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3682 -0.7172 2.4889 2.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0031 -168.0628 -199.7133 3.6425 11.7478 1.5341

JOB |

Energies

Energy Value Units
SCF Done: -1435.76633647 Eh
Zero-point correction 0.464291 Eh
Thermal correction to Energy 0.494730 Eh
Thermal correction to Enthalpy 0.495674 Eh
Thermal correction to Gibbs Free Energy 0.400524 Eh
Sum of electronic and zero-point Energies -1435.302046 Eh
Sum of electronic and thermal Energies -1435.271606 Eh
Sum of electronic and thermal Enthalpies -1435.270662 Eh
Sum of electronic and thermal Free Energies -1435.365812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3682 -0.7172 2.4889 2.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0032 -168.0629 -199.7133 3.6425 11.7478 1.5341

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