GENERAL INFO

Title: DMA_C5_33_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251324
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: -1625.03557591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3532 -1.6828 -1.1049 2.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4610 -130.3467 -134.2280 -7.4663 -2.8527 -11.5792

JOB |

Energies

Energy Value Units
SCF Done: -1625.03557591 Eh
Zero-point correction 0.300028 Eh
Thermal correction to Energy 0.322564 Eh
Thermal correction to Enthalpy 0.323508 Eh
Thermal correction to Gibbs Free Energy 0.244076 Eh
Sum of electronic and zero-point Energies -1624.735548 Eh
Sum of electronic and thermal Energies -1624.713012 Eh
Sum of electronic and thermal Enthalpies -1624.712068 Eh
Sum of electronic and thermal Free Energies -1624.791500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3532 -1.6828 -1.1049 2.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4610 -130.3467 -134.2280 -7.4664 -2.8527 -11.5792

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