GENERAL INFO

Title: DMA_C8_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251265
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: -1625.08951166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6883 1.4710 1.9308 4.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7783 -139.7633 -131.5996 6.9078 9.1887 9.4362

JOB |

Energies

Energy Value Units
SCF Done: -1625.08951166 Eh
Zero-point correction 0.301111 Eh
Thermal correction to Energy 0.324323 Eh
Thermal correction to Enthalpy 0.325267 Eh
Thermal correction to Gibbs Free Energy 0.244094 Eh
Sum of electronic and zero-point Energies -1624.788400 Eh
Sum of electronic and thermal Energies -1624.765189 Eh
Sum of electronic and thermal Enthalpies -1624.764245 Eh
Sum of electronic and thermal Free Energies -1624.845417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6883 1.4710 1.9308 4.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7782 -139.7633 -131.5996 6.9078 9.1887 9.4362

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