GENERAL INFO

Title: TS_p_Br
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319693
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: -3771.67565508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2034 -6.3750 -1.7820 11.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2853 -182.9062 -160.0808 5.6723 17.0236 2.6005

JOB |

Energies

Energy Value Units
SCF Done: -3771.67565508 Eh
Zero-point correction 0.351411 Eh
Thermal correction to Energy 0.379000 Eh
Thermal correction to Enthalpy 0.379944 Eh
Thermal correction to Gibbs Free Energy 0.290042 Eh
Sum of electronic and zero-point Energies -3771.324244 Eh
Sum of electronic and thermal Energies -3771.296655 Eh
Sum of electronic and thermal Enthalpies -3771.295711 Eh
Sum of electronic and thermal Free Energies -3771.385613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2034 -6.3750 -1.7820 11.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2853 -182.9062 -160.0808 5.6723 17.0236 2.6005

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