GENERAL INFO

Title: DMA_C5_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251295
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: -1625.07811275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3466 0.0306 2.4858 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6721 -143.5142 -122.7243 -0.0325 -21.6449 5.2628

JOB |

Energies

Energy Value Units
SCF Done: -1625.07811275 Eh
Zero-point correction 0.301555 Eh
Thermal correction to Energy 0.324296 Eh
Thermal correction to Enthalpy 0.325241 Eh
Thermal correction to Gibbs Free Energy 0.246725 Eh
Sum of electronic and zero-point Energies -1624.776558 Eh
Sum of electronic and thermal Energies -1624.753816 Eh
Sum of electronic and thermal Enthalpies -1624.752872 Eh
Sum of electronic and thermal Free Energies -1624.831388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3466 0.0306 2.4858 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6721 -143.5142 -122.7243 -0.0325 -21.6449 5.2628

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