GENERAL INFO

Title: IM2-dash
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216232
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: -1435.79022210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9767 -1.9750 -0.8217 5.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0447 -189.3940 -193.8715 9.7562 -4.8508 -0.8388

JOB |

Energies

Energy Value Units
SCF Done: -1435.79022210 Eh
Zero-point correction 0.465633 Eh
Thermal correction to Energy 0.495454 Eh
Thermal correction to Enthalpy 0.496398 Eh
Thermal correction to Gibbs Free Energy 0.403194 Eh
Sum of electronic and zero-point Energies -1435.324589 Eh
Sum of electronic and thermal Energies -1435.294768 Eh
Sum of electronic and thermal Enthalpies -1435.293824 Eh
Sum of electronic and thermal Free Energies -1435.387028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9767 -1.9750 -0.8217 5.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0448 -189.3942 -193.8715 9.7561 -4.8508 -0.8388

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