GENERAL INFO

Title: DMA_C6_3_5_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251126
Program: Gaussian 16 ES64L-G16RevA.03
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: -1625.03930362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1176 -0.2688 -1.6872 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6766 -119.8855 -147.3865 -6.2995 7.8039 1.9566

JOB |

Energies

Energy Value Units
SCF Done: -1625.03930362 Eh
Zero-point correction 0.301313 Eh
Thermal correction to Energy 0.323285 Eh
Thermal correction to Enthalpy 0.324229 Eh
Thermal correction to Gibbs Free Energy 0.247747 Eh
Sum of electronic and zero-point Energies -1624.737991 Eh
Sum of electronic and thermal Energies -1624.716018 Eh
Sum of electronic and thermal Enthalpies -1624.715074 Eh
Sum of electronic and thermal Free Energies -1624.791557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1176 -0.2688 -1.6872 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6766 -119.8855 -147.3865 -6.2995 7.8039 1.9566

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