GENERAL INFO

Title: DMA_C4_35_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251329
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: -1625.10476933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9568 5.8404 -0.1930 9.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9021 -129.7524 -126.7231 15.3484 -6.2630 7.1001

JOB |

Energies

Energy Value Units
SCF Done: -1625.10476933 Eh
Zero-point correction 0.305335 Eh
Thermal correction to Energy 0.326870 Eh
Thermal correction to Enthalpy 0.327814 Eh
Thermal correction to Gibbs Free Energy 0.252137 Eh
Sum of electronic and zero-point Energies -1624.799434 Eh
Sum of electronic and thermal Energies -1624.777899 Eh
Sum of electronic and thermal Enthalpies -1624.776955 Eh
Sum of electronic and thermal Free Energies -1624.852632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9569 5.8404 -0.1930 9.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9022 -129.7524 -126.7231 15.3484 -6.2629 7.1001

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