GENERAL INFO

Title: DMA_C3_3_5_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251078
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: -1625.09110525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2468 -0.7994 2.4295 4.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4896 -128.9650 -132.3252 10.9682 -10.4293 8.9953

JOB |

Energies

Energy Value Units
SCF Done: -1625.09110525 Eh
Zero-point correction 0.305660 Eh
Thermal correction to Energy 0.326555 Eh
Thermal correction to Enthalpy 0.327499 Eh
Thermal correction to Gibbs Free Energy 0.254260 Eh
Sum of electronic and zero-point Energies -1624.785446 Eh
Sum of electronic and thermal Energies -1624.764550 Eh
Sum of electronic and thermal Enthalpies -1624.763606 Eh
Sum of electronic and thermal Free Energies -1624.836845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2468 -0.7994 2.4295 4.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4897 -128.9650 -132.3251 10.9681 -10.4293 8.9953

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