GENERAL INFO

Title: NH2_C2-C6_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251354
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H17Cl2N3Pd
Calculation type: Geometry optimization TS
Method(s): RMN15
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

JOB |

Energies

Energy Value Units
SCF Done: -1601.89165117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3019 -3.8379 0.6952 6.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4829 -125.9252 -119.3060 2.0259 10.2471 14.9668

JOB |

Energies

Energy Value Units
SCF Done: -1601.89165117 Eh
Zero-point correction 0.263885 Eh
Thermal correction to Energy 0.284195 Eh
Thermal correction to Enthalpy 0.285139 Eh
Thermal correction to Gibbs Free Energy 0.211038 Eh
Sum of electronic and zero-point Energies -1601.627767 Eh
Sum of electronic and thermal Energies -1601.607457 Eh
Sum of electronic and thermal Enthalpies -1601.606512 Eh
Sum of electronic and thermal Free Energies -1601.680613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3019 -3.8379 0.6952 6.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4829 -125.9252 -119.3060 2.0259 10.2471 14.9668

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