GENERAL INFO

Title: /mechanism_and_profile/I2 I2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C40H49CuN3O5
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: 1 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: -2290.29917573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8027 10.1823 4.4316 12.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.5022 -243.3634 -240.8046 -33.7042 -15.1233 17.8830

JOB |

Energies

Energy Value Units
SCF Done: -2290.29917573 Eh
Zero-point correction 0.831511 Eh
Thermal correction to Energy 0.879966 Eh
Thermal correction to Enthalpy 0.880910 Eh
Thermal correction to Gibbs Free Energy 0.747450 Eh
Sum of electronic and zero-point Energies -2289.467664 Eh
Sum of electronic and thermal Energies -2289.419210 Eh
Sum of electronic and thermal Enthalpies -2289.418266 Eh
Sum of electronic and thermal Free Energies -2289.551725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8028 10.1823 4.4316 12.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.5021 -243.3634 -240.8046 -33.7043 -15.1233 17.8830

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