GENERAL INFO

Title: DMA_C2_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251367
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: -1625.10085801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7795 2.7452 1.1665 5.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2673 -140.3643 -126.8162 -10.1174 -2.5357 0.0289

JOB |

Energies

Energy Value Units
SCF Done: -1625.10085801 Eh
Zero-point correction 0.302093 Eh
Thermal correction to Energy 0.324990 Eh
Thermal correction to Enthalpy 0.325934 Eh
Thermal correction to Gibbs Free Energy 0.244842 Eh
Sum of electronic and zero-point Energies -1624.798765 Eh
Sum of electronic and thermal Energies -1624.775868 Eh
Sum of electronic and thermal Enthalpies -1624.774924 Eh
Sum of electronic and thermal Free Energies -1624.856016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7795 2.7452 1.1665 5.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2673 -140.3643 -126.8162 -10.1174 -2.5357 0.0289

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