GENERAL INFO

Title: re-bpy-3co-NOOred-2e_M1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108048
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8N3O5Re
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1120.12782414 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
43.1740 -7.0152 5.1428 44.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.9453 -185.3822 -186.1783 31.1422 -25.3197 4.7406

JOB |

Energies

Energy Value Units
SCF Done: -1120.12782414 Eh
Zero-point correction 0.191523 Eh
Thermal correction to Energy 0.212322 Eh
Thermal correction to Enthalpy 0.213266 Eh
Thermal correction to Gibbs Free Energy 0.139963 Eh
Sum of electronic and zero-point Energies -1119.936302 Eh
Sum of electronic and thermal Energies -1119.915502 Eh
Sum of electronic and thermal Enthalpies -1119.914558 Eh
Sum of electronic and thermal Free Energies -1119.987861 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
43.1740 -7.0152 5.1428 44.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.9455 -185.3822 -186.1783 31.1421 -25.3196 4.7406

Report data Creative Commons License
This HTML file Creative Commons License