GENERAL INFO

Title: DMA_C2-C6_Pd_coordination_coord_to_N_on_C2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251316
Program: Gaussian 16 EM64M-G16RevA.03
Author: Ahmed, Yusef
Formula: C14H25Cl2N3Pd
Calculation type: Geometry optimization Minimum
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: -1758.77694660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9669 -0.0692 -1.4794 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9379 -162.8232 -138.4930 -14.2449 -13.5146 8.6820

JOB |

Energies

Energy Value Units
SCF Done: -1758.77694660 Eh
Zero-point correction 0.375419 Eh
Thermal correction to Energy 0.402075 Eh
Thermal correction to Enthalpy 0.403019 Eh
Thermal correction to Gibbs Free Energy 0.314549 Eh
Sum of electronic and zero-point Energies -1758.401527 Eh
Sum of electronic and thermal Energies -1758.374872 Eh
Sum of electronic and thermal Enthalpies -1758.373927 Eh
Sum of electronic and thermal Free Energies -1758.462398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9669 -0.0693 -1.4794 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9379 -162.8231 -138.4930 -14.2449 -13.5145 8.6820

Report data Creative Commons License
This HTML file Creative Commons License