GENERAL INFO

Title: DMA_C2-C5_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251288
Program: Gaussian 16 ES64L-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: -1758.78594571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8419 3.8378 1.5259 4.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8874 -136.4613 -155.8853 24.8495 11.4492 3.3554

JOB |

Energies

Energy Value Units
SCF Done: -1758.78594571 Eh
Zero-point correction 0.374872 Eh
Thermal correction to Energy 0.401769 Eh
Thermal correction to Enthalpy 0.402713 Eh
Thermal correction to Gibbs Free Energy 0.314050 Eh
Sum of electronic and zero-point Energies -1758.411073 Eh
Sum of electronic and thermal Energies -1758.384177 Eh
Sum of electronic and thermal Enthalpies -1758.383233 Eh
Sum of electronic and thermal Free Energies -1758.471895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8419 3.8378 1.5258 4.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8873 -136.4612 -155.8853 24.8496 11.4493 3.3554

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