GENERAL INFO

Title: /mechanism_and_profile/I4 I4-4-lowest
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C32H29CuN2O5
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1918.71304025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0429 -1.0276 11.3862 11.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7788 -208.8265 -313.9979 -13.8342 23.9380 147.1625

JOB |

Energies

Energy Value Units
SCF Done: -1918.71304025 Eh
Zero-point correction 0.547922 Eh
Thermal correction to Energy 0.584539 Eh
Thermal correction to Enthalpy 0.585483 Eh
Thermal correction to Gibbs Free Energy 0.471435 Eh
Sum of electronic and zero-point Energies -1918.165119 Eh
Sum of electronic and thermal Energies -1918.128502 Eh
Sum of electronic and thermal Enthalpies -1918.127558 Eh
Sum of electronic and thermal Free Energies -1918.241605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0429 -1.0276 11.3862 11.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7786 -208.8269 -313.9976 -13.8342 23.9379 147.1625

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