GENERAL INFO

Title: DMA_C7_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251256
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H20Cl2N2Pd
Calculation type: Geometry optimization Minimum
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: -1625.11837702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 2.1414 3.2158 3.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4539 -142.9519 -124.9883 -0.7061 11.4608 0.0185

JOB |

Energies

Energy Value Units
SCF Done: -1625.11837702 Eh
Zero-point correction 0.302501 Eh
Thermal correction to Energy 0.325402 Eh
Thermal correction to Enthalpy 0.326346 Eh
Thermal correction to Gibbs Free Energy 0.246622 Eh
Sum of electronic and zero-point Energies -1624.815876 Eh
Sum of electronic and thermal Energies -1624.792975 Eh
Sum of electronic and thermal Enthalpies -1624.792031 Eh
Sum of electronic and thermal Free Energies -1624.871755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 2.1414 3.2158 3.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4540 -142.9519 -124.9883 -0.7061 11.4608 0.0184

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