GENERAL INFO

Title: DMA_C6_33_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251371
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: -1625.04951088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5974 0.8527 -1.0209 1.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7125 -124.7731 -140.8508 1.6238 -2.3812 9.3993

JOB |

Energies

Energy Value Units
SCF Done: -1625.04951088 Eh
Zero-point correction 0.300176 Eh
Thermal correction to Energy 0.322650 Eh
Thermal correction to Enthalpy 0.323595 Eh
Thermal correction to Gibbs Free Energy 0.245017 Eh
Sum of electronic and zero-point Energies -1624.749335 Eh
Sum of electronic and thermal Energies -1624.726861 Eh
Sum of electronic and thermal Enthalpies -1624.725916 Eh
Sum of electronic and thermal Free Energies -1624.804494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5974 0.8527 -1.0208 1.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7125 -124.7731 -140.8508 1.6238 -2.3812 9.3993

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