GENERAL INFO

Title: DMA_C4_3_5_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251121
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: -1625.07456316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8968 3.9468 -0.1213 4.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2225 -134.6946 -128.5968 14.8113 -3.5439 7.8229

JOB |

Energies

Energy Value Units
SCF Done: -1625.07456316 Eh
Zero-point correction 0.302116 Eh
Thermal correction to Energy 0.324058 Eh
Thermal correction to Enthalpy 0.325002 Eh
Thermal correction to Gibbs Free Energy 0.248370 Eh
Sum of electronic and zero-point Energies -1624.772447 Eh
Sum of electronic and thermal Energies -1624.750506 Eh
Sum of electronic and thermal Enthalpies -1624.749561 Eh
Sum of electronic and thermal Free Energies -1624.826193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8969 3.9468 -0.1213 4.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2225 -134.6946 -128.5967 14.8113 -3.5439 7.8229

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