GENERAL INFO

Title: /cycle DP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493208
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: C21H14CsCuN2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1361.50160982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8375 1.8996 4.7967 5.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5505 -143.9913 -100.8875 20.1986 74.1775 10.0295

JOB |

Energies

Energy Value Units
SCF Done: -1361.50160982 Eh
Zero-point correction 0.295441 Eh
Thermal correction to Energy 0.321203 Eh
Thermal correction to Enthalpy 0.322147 Eh
Thermal correction to Gibbs Free Energy 0.233031 Eh
Sum of electronic and zero-point Energies -1361.206169 Eh
Sum of electronic and thermal Energies -1361.180407 Eh
Sum of electronic and thermal Enthalpies -1361.179463 Eh
Sum of electronic and thermal Free Energies -1361.268579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8375 1.8996 4.7967 5.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5505 -143.9912 -100.8875 20.1986 74.1776 10.0295

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