GENERAL INFO

Title: DMA_C8_33_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251171
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: -1625.04814246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9877 0.6970 1.2140 1.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1716 -125.4662 -141.9555 -7.6059 4.6446 -8.5793

JOB |

Energies

Energy Value Units
SCF Done: -1625.04814246 Eh
Zero-point correction 0.300228 Eh
Thermal correction to Energy 0.322629 Eh
Thermal correction to Enthalpy 0.323573 Eh
Thermal correction to Gibbs Free Energy 0.245788 Eh
Sum of electronic and zero-point Energies -1624.747915 Eh
Sum of electronic and thermal Energies -1624.725513 Eh
Sum of electronic and thermal Enthalpies -1624.724569 Eh
Sum of electronic and thermal Free Energies -1624.802355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9877 0.6970 1.2140 1.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1716 -125.4662 -141.9555 -7.6060 4.6446 -8.5793

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