GENERAL INFO

Title: IM2-dashdash
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216231
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C28H30N2O5Ru
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: -1664.78270648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6212 1.2458 1.4147 2.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4477 -203.5475 -215.1023 -0.0327 -1.3901 0.5305

JOB |

Energies

Energy Value Units
SCF Done: -1664.78270648 Eh
Zero-point correction 0.529090 Eh
Thermal correction to Energy 0.564401 Eh
Thermal correction to Enthalpy 0.565345 Eh
Thermal correction to Gibbs Free Energy 0.460381 Eh
Sum of electronic and zero-point Energies -1664.253616 Eh
Sum of electronic and thermal Energies -1664.218305 Eh
Sum of electronic and thermal Enthalpies -1664.217361 Eh
Sum of electronic and thermal Free Energies -1664.322326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6212 1.2458 1.4147 2.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4480 -203.5476 -215.1023 -0.0328 -1.3901 0.5305

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