GENERAL INFO

Title: DMA_C1_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251312
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: -1625.09768390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2491 -2.3740 1.3275 2.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4236 -117.5903 -132.6258 24.4838 -11.1319 -11.0571

JOB |

Energies

Energy Value Units
SCF Done: -1625.09768390 Eh
Zero-point correction 0.302208 Eh
Thermal correction to Energy 0.325287 Eh
Thermal correction to Enthalpy 0.326231 Eh
Thermal correction to Gibbs Free Energy 0.245513 Eh
Sum of electronic and zero-point Energies -1624.795476 Eh
Sum of electronic and thermal Energies -1624.772397 Eh
Sum of electronic and thermal Enthalpies -1624.771453 Eh
Sum of electronic and thermal Free Energies -1624.852171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2491 -2.3741 1.3275 2.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4236 -117.5904 -132.6258 24.4838 -11.1319 -11.0571

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