GENERAL INFO

Title: ch3pcl3-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67100
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3BrCl3P
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1775.17296070 Eh
Zero-point correction 0.041477 Eh
Thermal correction to Energy 0.050387 Eh
Thermal correction to Enthalpy 0.051331 Eh
Thermal correction to Gibbs Free Energy 0.002844 Eh
Sum of electronic and zero-point Energies -1775.131484 Eh
Sum of electronic and thermal Energies -1775.122574 Eh
Sum of electronic and thermal Enthalpies -1775.121630 Eh
Sum of electronic and thermal Free Energies -1775.170117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4230 -0.0011 -0.0242 10.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0320 -73.9094 -73.9091 0.0082 0.0553 0.0032

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