GENERAL INFO

Title: /DCM/TS_DCM ch3br-nh2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33508
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5BrN
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: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -109.130198552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7475 -0.9974 -2.1770 4.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6611 -33.0369 -34.7496 -1.7369 -5.8536 -0.9069

JOB |

Energies

Energy Value Units
SCF Done: -109.130198552 Eh
Zero-point correction 0.057270 Eh
Thermal correction to Energy 0.063613 Eh
Thermal correction to Enthalpy 0.064557 Eh
Thermal correction to Gibbs Free Energy 0.026941 Eh
Sum of electronic and zero-point Energies -109.072929 Eh
Sum of electronic and thermal Energies -109.066586 Eh
Sum of electronic and thermal Enthalpies -109.065641 Eh
Sum of electronic and thermal Free Energies -109.103257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7475 -0.9974 -2.1770 4.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6611 -33.0369 -34.7496 -1.7369 -5.8536 -0.9069

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