GENERAL INFO

Title: DMA_C5_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251143
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: -1625.03998622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1590 -2.2772 1.9548 3.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7684 -134.1658 -131.3581 18.9884 -8.9637 -2.7841

JOB |

Energies

Energy Value Units
SCF Done: -1625.03998622 Eh
Zero-point correction 0.300702 Eh
Thermal correction to Energy 0.322699 Eh
Thermal correction to Enthalpy 0.323644 Eh
Thermal correction to Gibbs Free Energy 0.247339 Eh
Sum of electronic and zero-point Energies -1624.739285 Eh
Sum of electronic and thermal Energies -1624.717287 Eh
Sum of electronic and thermal Enthalpies -1624.716343 Eh
Sum of electronic and thermal Free Energies -1624.792648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1590 -2.2772 1.9548 3.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7684 -134.1658 -131.3581 18.9884 -8.9636 -2.7841

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