GENERAL INFO

Title: c2_D_sec
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 32 H 42 B 1 Cu 1 F 1 N 7 O 2 S 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -2497.65647649 Eh
Zero-point correction 0.708959 Eh
Thermal correction to Energy 0.756124 Eh
Thermal correction to Enthalpy 0.757068 Eh
Thermal correction to Gibbs Free Energy 0.623562 Eh
Sum of electronic and zero-point Energies -2496.947517 Eh
Sum of electronic and thermal Energies -2496.900352 Eh
Sum of electronic and thermal Enthalpies -2496.899408 Eh
Sum of electronic and thermal Free Energies -2497.032915 Eh

Spin

S^2

S**2 before annihilation = 2.0077

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7819 1.8176 4.4992 4.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.1807 -265.4073 -265.8336 9.6925 -19.0763 -5.7314

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