GENERAL INFO

Title: DMA_C1_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251351
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: -1625.08787489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7490 -4.0048 -1.9415 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1840 -122.6617 -141.2757 11.3202 6.0055 9.8838

JOB |

Energies

Energy Value Units
SCF Done: -1625.08787489 Eh
Zero-point correction 0.301652 Eh
Thermal correction to Energy 0.325004 Eh
Thermal correction to Enthalpy 0.325948 Eh
Thermal correction to Gibbs Free Energy 0.242946 Eh
Sum of electronic and zero-point Energies -1624.786223 Eh
Sum of electronic and thermal Energies -1624.762871 Eh
Sum of electronic and thermal Enthalpies -1624.761927 Eh
Sum of electronic and thermal Free Energies -1624.844929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7490 -4.0048 -1.9415 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1840 -122.6617 -141.2757 11.3202 6.0055 9.8838

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