GENERAL INFO

Title: HMECP0ct
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C27H34BBr3N7O2AgS
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -9867.35825168 Eh
Zero-point correction 0.581656 Eh
Thermal correction to Energy 0.626653 Eh
Thermal correction to Enthalpy 0.627597 Eh
Thermal correction to Gibbs Free Energy 0.499357 Eh
Sum of electronic and zero-point Energies -9866.776595 Eh
Sum of electronic and thermal Energies -9866.731599 Eh
Sum of electronic and thermal Enthalpies -9866.730655 Eh
Sum of electronic and thermal Free Energies -9866.858895 Eh

Spin

S^2

S**2 before annihilation = 2.0122

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1761 -5.3907 -4.6023 7.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.6076 -323.4812 -289.1100 27.5076 8.3537 -19.0467

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