GENERAL INFO

Title: DMA_C7_3_5_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251022
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H20Cl2N2Pd
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: -1625.11837676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1560 2.1414 3.2199 3.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4631 -142.9549 -124.9810 0.7048 -11.4784 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -1625.11837676 Eh
Zero-point correction 0.302488 Eh
Thermal correction to Energy 0.325401 Eh
Thermal correction to Enthalpy 0.326345 Eh
Thermal correction to Gibbs Free Energy 0.245962 Eh
Sum of electronic and zero-point Energies -1624.815889 Eh
Sum of electronic and thermal Energies -1624.792976 Eh
Sum of electronic and thermal Enthalpies -1624.792032 Eh
Sum of electronic and thermal Free Energies -1624.872415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1560 2.1414 3.2199 3.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4631 -142.9549 -124.9810 0.7048 -11.4784 0.0170

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