GENERAL INFO

Title: DMA_C2-C6_Pd_coordination_coord_to_C1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251357
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: -1758.78794668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2583 3.0752 -0.9199 3.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8427 -154.1535 -145.3789 -0.5846 5.9779 10.5903

JOB |

Energies

Energy Value Units
SCF Done: -1758.78794668 Eh
Zero-point correction 0.374444 Eh
Thermal correction to Energy 0.401802 Eh
Thermal correction to Enthalpy 0.402746 Eh
Thermal correction to Gibbs Free Energy 0.311440 Eh
Sum of electronic and zero-point Energies -1758.413503 Eh
Sum of electronic and thermal Energies -1758.386145 Eh
Sum of electronic and thermal Enthalpies -1758.385201 Eh
Sum of electronic and thermal Free Energies -1758.476506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2583 3.0752 -0.9199 3.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8428 -154.1535 -145.3789 -0.5846 5.9779 10.5903

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