GENERAL INFO

Title: DCM_TSDCO3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C42H51BCuN7O
Calculation type: Geometry optimization TS
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: -2312.27972372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5011 5.5109 2.1230 6.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.2897 -296.8573 -305.0241 -8.1591 -2.1953 11.3904

JOB |

Energies

Energy Value Units
SCF Done: -2312.27972372 Eh
Zero-point correction 0.852339 Eh
Thermal correction to Energy 0.906748 Eh
Thermal correction to Enthalpy 0.907692 Eh
Thermal correction to Gibbs Free Energy 0.762052 Eh
Sum of electronic and zero-point Energies -2311.427384 Eh
Sum of electronic and thermal Energies -2311.372976 Eh
Sum of electronic and thermal Enthalpies -2311.372032 Eh
Sum of electronic and thermal Free Energies -2311.517672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5011 5.5109 2.1230 6.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.2897 -296.8573 -305.0241 -8.1591 -2.1953 11.3904

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