GENERAL INFO

Title: DMA_C4_3_3_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251016
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: -1625.09638221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1345 -2.4669 -2.1551 5.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5844 -137.8408 -129.6061 -11.3699 -7.4037 -2.3431

JOB |

Energies

Energy Value Units
SCF Done: -1625.09638221 Eh
Zero-point correction 0.301886 Eh
Thermal correction to Energy 0.324670 Eh
Thermal correction to Enthalpy 0.325614 Eh
Thermal correction to Gibbs Free Energy 0.246784 Eh
Sum of electronic and zero-point Energies -1624.794496 Eh
Sum of electronic and thermal Energies -1624.771712 Eh
Sum of electronic and thermal Enthalpies -1624.770768 Eh
Sum of electronic and thermal Free Energies -1624.849598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1345 -2.4669 -2.1551 5.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5844 -137.8408 -129.6061 -11.3699 -7.4037 -2.3431

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