GENERAL INFO

Title: re-bpy-3co-NNOterm-2e_M1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108045
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C13H8N4O4Re
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 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: -1099.55103928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.0208 -12.7573 12.2242 35.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.2782 -146.4235 -206.5693 69.6996 -52.4962 21.2996

JOB |

Energies

Energy Value Units
SCF Done: -1099.55103928 Eh
Zero-point correction 0.195261 Eh
Thermal correction to Energy 0.215630 Eh
Thermal correction to Enthalpy 0.216575 Eh
Thermal correction to Gibbs Free Energy 0.143909 Eh
Sum of electronic and zero-point Energies -1099.355779 Eh
Sum of electronic and thermal Energies -1099.335409 Eh
Sum of electronic and thermal Enthalpies -1099.334465 Eh
Sum of electronic and thermal Free Energies -1099.407130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.0208 -12.7573 12.2242 35.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.2781 -146.4235 -206.5693 69.6996 -52.4962 21.2996

Report data Creative Commons License
This HTML file Creative Commons License