GENERAL INFO

Title: DMA_C2-C5_35_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251234
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C14H25Cl2N3Pd
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: -1758.74708963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6641 4.5948 -0.8641 4.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2532 -144.1941 -154.1848 2.5334 -10.7524 8.3136

JOB |

Energies

Energy Value Units
SCF Done: -1758.74708963 Eh
Zero-point correction 0.375383 Eh
Thermal correction to Energy 0.401114 Eh
Thermal correction to Enthalpy 0.402058 Eh
Thermal correction to Gibbs Free Energy 0.315922 Eh
Sum of electronic and zero-point Energies -1758.371707 Eh
Sum of electronic and thermal Energies -1758.345976 Eh
Sum of electronic and thermal Enthalpies -1758.345031 Eh
Sum of electronic and thermal Free Energies -1758.431167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6642 4.5948 -0.8640 4.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2532 -144.1941 -154.1847 2.5334 -10.7524 8.3136

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