GENERAL INFO

Title: DMA_C6_3_3_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250999
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: -1625.11143951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7135 3.4249 -0.0761 4.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3401 -117.1811 -145.6921 7.3634 1.0933 0.4528

JOB |

Energies

Energy Value Units
SCF Done: -1625.11143951 Eh
Zero-point correction 0.301577 Eh
Thermal correction to Energy 0.325213 Eh
Thermal correction to Enthalpy 0.326157 Eh
Thermal correction to Gibbs Free Energy 0.243317 Eh
Sum of electronic and zero-point Energies -1624.809863 Eh
Sum of electronic and thermal Energies -1624.786227 Eh
Sum of electronic and thermal Enthalpies -1624.785283 Eh
Sum of electronic and thermal Free Energies -1624.868122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7135 3.4249 -0.0761 4.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3400 -117.1811 -145.6921 7.3634 1.0933 0.4528

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