GENERAL INFO

Title: DMA_C3_35_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251319
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: -1625.05622432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0331 -1.0462 -2.8251 3.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2549 -123.2029 -135.4243 -9.0626 -10.8142 -10.8550

JOB |

Energies

Energy Value Units
SCF Done: -1625.05622432 Eh
Zero-point correction 0.302728 Eh
Thermal correction to Energy 0.324044 Eh
Thermal correction to Enthalpy 0.324988 Eh
Thermal correction to Gibbs Free Energy 0.250772 Eh
Sum of electronic and zero-point Energies -1624.753496 Eh
Sum of electronic and thermal Energies -1624.732180 Eh
Sum of electronic and thermal Enthalpies -1624.731236 Eh
Sum of electronic and thermal Free Energies -1624.805452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0331 -1.0462 -2.8251 3.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2549 -123.2029 -135.4243 -9.0626 -10.8142 -10.8550

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