GENERAL INFO

Title: /cycle I2_new
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501082
Program: Gaussian 09 ES64L-G09RevD.01
Author: Heras Domingo, Javier: Jesus, Jover
Formula: C13H8BrCs2CuN2O3
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - 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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1086.79969688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7651 0.5091 2.7772 6.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0903 -194.0318 -132.2569 -38.2211 -16.1791 7.8052

JOB |

Energies

Energy Value Units
SCF Done: -1086.79969688 Eh
Zero-point correction 0.190388 Eh
Thermal correction to Energy 0.213061 Eh
Thermal correction to Enthalpy 0.214005 Eh
Thermal correction to Gibbs Free Energy 0.129152 Eh
Sum of electronic and zero-point Energies -1086.609309 Eh
Sum of electronic and thermal Energies -1086.586636 Eh
Sum of electronic and thermal Enthalpies -1086.585692 Eh
Sum of electronic and thermal Free Energies -1086.670545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7651 0.5091 2.7772 6.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0903 -194.0318 -132.2569 -38.2211 -16.1791 7.8052

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