GENERAL INFO

Title: DMA_C8_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251197
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: -1625.08454997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5953 -1.0314 1.5702 4.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1084 -136.8271 -136.5726 -4.2592 12.1806 -8.1944

JOB |

Energies

Energy Value Units
SCF Done: -1625.08454997 Eh
Zero-point correction 0.300880 Eh
Thermal correction to Energy 0.323935 Eh
Thermal correction to Enthalpy 0.324879 Eh
Thermal correction to Gibbs Free Energy 0.245188 Eh
Sum of electronic and zero-point Energies -1624.783670 Eh
Sum of electronic and thermal Energies -1624.760615 Eh
Sum of electronic and thermal Enthalpies -1624.759671 Eh
Sum of electronic and thermal Free Energies -1624.839362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5953 -1.0314 1.5702 4.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1085 -136.8271 -136.5726 -4.2591 12.1806 -8.1944

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