GENERAL INFO

Title: DMA_C8_3_5_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251111
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: -1625.03930585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1219 -0.2632 -1.7217 2.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7314 -119.8902 -147.3610 6.3127 -7.8546 1.9782

JOB |

Energies

Energy Value Units
SCF Done: -1625.03930585 Eh
Zero-point correction 0.301318 Eh
Thermal correction to Energy 0.323283 Eh
Thermal correction to Enthalpy 0.324228 Eh
Thermal correction to Gibbs Free Energy 0.247903 Eh
Sum of electronic and zero-point Energies -1624.737988 Eh
Sum of electronic and thermal Energies -1624.716022 Eh
Sum of electronic and thermal Enthalpies -1624.715078 Eh
Sum of electronic and thermal Free Energies -1624.791403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1219 -0.2632 -1.7217 2.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7314 -119.8902 -147.3610 6.3127 -7.8546 1.9782

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