GENERAL INFO

Title: DMA_C4_35_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251160
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: -1625.06440360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7307 -3.4764 -0.6481 5.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5936 -133.4406 -128.3611 10.4800 9.6658 -9.2111

JOB |

Energies

Energy Value Units
SCF Done: -1625.06440360 Eh
Zero-point correction 0.302894 Eh
Thermal correction to Energy 0.324926 Eh
Thermal correction to Enthalpy 0.325870 Eh
Thermal correction to Gibbs Free Energy 0.247602 Eh
Sum of electronic and zero-point Energies -1624.761510 Eh
Sum of electronic and thermal Energies -1624.739477 Eh
Sum of electronic and thermal Enthalpies -1624.738533 Eh
Sum of electronic and thermal Free Energies -1624.816802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7307 -3.4764 -0.6481 5.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5936 -133.4406 -128.3611 10.4800 9.6658 -9.2111

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