GENERAL INFO

Title: /Methyl_substituent_(R=Me) I3-Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C 25 H 16 B 1 Br 9 Cu 1 N 7 O 2 S 1
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2233.82212634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8419 -4.6377 -3.8839 13.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0739 -380.8184 -350.7339 15.6139 13.4094 -12.0314

JOB |

Energies

Energy Value Units
SCF Done: -2233.82212634 Eh
Zero-point correction 0.381819 Eh
Thermal correction to Energy 0.431053 Eh
Thermal correction to Enthalpy 0.431997 Eh
Thermal correction to Gibbs Free Energy 0.286515 Eh
Sum of electronic and zero-point Energies -2233.440307 Eh
Sum of electronic and thermal Energies -2233.391073 Eh
Sum of electronic and thermal Enthalpies -2233.390129 Eh
Sum of electronic and thermal Free Energies -2233.535612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8518 -4.6406 -3.8720 13.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0041 -380.8380 -350.6589 15.5905 13.3510 -11.9469

Report data Creative Commons License
This HTML file Creative Commons License