GENERAL INFO

Title: TS_m_Br
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319702
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H21BrN2O4Pd
Calculation type: Geometry optimization TS
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3771.67459589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9603 -8.7237 0.1602 9.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9139 -153.3660 -163.3931 41.6047 5.2062 10.7440

JOB |

Energies

Energy Value Units
SCF Done: -3771.67459589 Eh
Zero-point correction 0.351425 Eh
Thermal correction to Energy 0.379049 Eh
Thermal correction to Enthalpy 0.379994 Eh
Thermal correction to Gibbs Free Energy 0.290030 Eh
Sum of electronic and zero-point Energies -3771.323170 Eh
Sum of electronic and thermal Energies -3771.295547 Eh
Sum of electronic and thermal Enthalpies -3771.294602 Eh
Sum of electronic and thermal Free Energies -3771.384566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9603 -8.7237 0.1602 9.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9139 -153.3660 -163.3931 41.6047 5.2062 10.7440

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