GENERAL INFO

Title: DMA_C3_3_3_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251030
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: -1625.03906837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2927 -1.1045 -0.4274 1.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8475 -141.4430 -128.1051 -1.5125 -13.2768 9.1424

JOB |

Energies

Energy Value Units
SCF Done: -1625.03906837 Eh
Zero-point correction 0.300134 Eh
Thermal correction to Energy 0.322147 Eh
Thermal correction to Enthalpy 0.323091 Eh
Thermal correction to Gibbs Free Energy 0.246705 Eh
Sum of electronic and zero-point Energies -1624.738934 Eh
Sum of electronic and thermal Energies -1624.716922 Eh
Sum of electronic and thermal Enthalpies -1624.715978 Eh
Sum of electronic and thermal Free Energies -1624.792363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2927 -1.1045 -0.4274 1.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8475 -141.4430 -128.1051 -1.5125 -13.2768 9.1424

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