GENERAL INFO

Title: DMA_C3_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251224
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: -1625.09801611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8631 0.3210 -3.1461 5.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0938 -125.2241 -137.4889 9.9198 19.9389 -1.6414

JOB |

Energies

Energy Value Units
SCF Done: -1625.09801611 Eh
Zero-point correction 0.301776 Eh
Thermal correction to Energy 0.324753 Eh
Thermal correction to Enthalpy 0.325697 Eh
Thermal correction to Gibbs Free Energy 0.245594 Eh
Sum of electronic and zero-point Energies -1624.796240 Eh
Sum of electronic and thermal Energies -1624.773263 Eh
Sum of electronic and thermal Enthalpies -1624.772319 Eh
Sum of electronic and thermal Free Energies -1624.852423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8631 0.3210 -3.1461 5.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0938 -125.2241 -137.4889 9.9198 19.9389 -1.6415

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