GENERAL INFO

Title: DMA_C1_3_3_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251043
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H20Cl2N2Pd
Calculation type: Geometry optimization TS
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: -1625.04318357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9610 0.7771 -1.5431 3.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6842 -126.3348 -135.4592 8.4304 3.5197 14.5411

JOB |

Energies

Energy Value Units
SCF Done: -1625.04318357 Eh
Zero-point correction 0.301389 Eh
Thermal correction to Energy 0.323758 Eh
Thermal correction to Enthalpy 0.324703 Eh
Thermal correction to Gibbs Free Energy 0.245492 Eh
Sum of electronic and zero-point Energies -1624.741795 Eh
Sum of electronic and thermal Energies -1624.719425 Eh
Sum of electronic and thermal Enthalpies -1624.718481 Eh
Sum of electronic and thermal Free Energies -1624.797691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9610 0.7771 -1.5431 3.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6843 -126.3349 -135.4592 8.4304 3.5197 14.5411

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