GENERAL INFO

Title: NH2_C2-C5_3_3_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251045
Program: Gaussian 16 ES64L-G16RevA.03
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: -1601.85097902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7138 1.3251 0.2631 2.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0051 -129.7167 -122.7958 1.0106 3.8426 -8.7401

JOB |

Energies

Energy Value Units
SCF Done: -1601.85097902 Eh
Zero-point correction 0.261591 Eh
Thermal correction to Energy 0.282385 Eh
Thermal correction to Enthalpy 0.283329 Eh
Thermal correction to Gibbs Free Energy 0.208014 Eh
Sum of electronic and zero-point Energies -1601.589388 Eh
Sum of electronic and thermal Energies -1601.568594 Eh
Sum of electronic and thermal Enthalpies -1601.567650 Eh
Sum of electronic and thermal Free Energies -1601.642965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7138 1.3251 0.2631 2.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0051 -129.7167 -122.7958 1.0106 3.8426 -8.7401

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