GENERAL INFO

Title: DMA_C3_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251165
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: -1625.03359591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1281 2.1228 -1.4711 3.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9672 -123.8046 -132.5135 -15.0732 -11.6393 -8.1047

JOB |

Energies

Energy Value Units
SCF Done: -1625.03359591 Eh
Zero-point correction 0.300706 Eh
Thermal correction to Energy 0.322545 Eh
Thermal correction to Enthalpy 0.323489 Eh
Thermal correction to Gibbs Free Energy 0.247449 Eh
Sum of electronic and zero-point Energies -1624.732890 Eh
Sum of electronic and thermal Energies -1624.711051 Eh
Sum of electronic and thermal Enthalpies -1624.710107 Eh
Sum of electronic and thermal Free Energies -1624.786147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1281 2.1228 -1.4711 3.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9671 -123.8046 -132.5134 -15.0732 -11.6393 -8.1046

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