GENERAL INFO

Title: DMA_C4_3_3_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251065
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: -1625.08457754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1170 -3.9178 -1.6567 4.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6303 -139.5436 -124.7698 -4.1980 -6.2172 0.0271

JOB |

Energies

Energy Value Units
SCF Done: -1625.08457754 Eh
Zero-point correction 0.302558 Eh
Thermal correction to Energy 0.324595 Eh
Thermal correction to Enthalpy 0.325539 Eh
Thermal correction to Gibbs Free Energy 0.248435 Eh
Sum of electronic and zero-point Energies -1624.782020 Eh
Sum of electronic and thermal Energies -1624.759983 Eh
Sum of electronic and thermal Enthalpies -1624.759038 Eh
Sum of electronic and thermal Free Energies -1624.836142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1170 -3.9178 -1.6567 4.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6304 -139.5437 -124.7698 -4.1980 -6.2172 0.0271

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