GENERAL INFO

Title: DMA_C6_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251157
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: -1625.11748067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0571 1.6024 3.6725 4.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6522 -136.8477 -130.2302 -5.0296 0.6547 11.1469

JOB |

Energies

Energy Value Units
SCF Done: -1625.11748067 Eh
Zero-point correction 0.302733 Eh
Thermal correction to Energy 0.326107 Eh
Thermal correction to Enthalpy 0.327052 Eh
Thermal correction to Gibbs Free Energy 0.245601 Eh
Sum of electronic and zero-point Energies -1624.814748 Eh
Sum of electronic and thermal Energies -1624.791373 Eh
Sum of electronic and thermal Enthalpies -1624.790429 Eh
Sum of electronic and thermal Free Energies -1624.871879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0571 1.6024 3.6725 4.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6521 -136.8478 -130.2302 -5.0296 0.6547 11.1469

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