GENERAL INFO

Title: DMA_C7_3_5_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251109
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: -1625.04121440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8040 -0.9522 -0.3624 2.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0159 -139.7347 -123.9545 -7.9928 1.9859 -0.4830

JOB |

Energies

Energy Value Units
SCF Done: -1625.04121440 Eh
Zero-point correction 0.302472 Eh
Thermal correction to Energy 0.324041 Eh
Thermal correction to Enthalpy 0.324985 Eh
Thermal correction to Gibbs Free Energy 0.250111 Eh
Sum of electronic and zero-point Energies -1624.738743 Eh
Sum of electronic and thermal Energies -1624.717174 Eh
Sum of electronic and thermal Enthalpies -1624.716230 Eh
Sum of electronic and thermal Free Energies -1624.791104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8040 -0.9522 -0.3624 2.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0159 -139.7347 -123.9545 -7.9928 1.9859 -0.4830

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