GENERAL INFO

Title: DMA_C7_35_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251233
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: -1625.04173426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9310 -1.1435 -0.3672 3.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6400 -139.7031 -123.9549 7.0838 -1.3139 -1.2060

JOB |

Energies

Energy Value Units
SCF Done: -1625.04173426 Eh
Zero-point correction 0.303056 Eh
Thermal correction to Energy 0.324915 Eh
Thermal correction to Enthalpy 0.325859 Eh
Thermal correction to Gibbs Free Energy 0.250085 Eh
Sum of electronic and zero-point Energies -1624.738679 Eh
Sum of electronic and thermal Energies -1624.716819 Eh
Sum of electronic and thermal Enthalpies -1624.715875 Eh
Sum of electronic and thermal Free Energies -1624.791649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9310 -1.1435 -0.3672 3.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6401 -139.7031 -123.9549 7.0838 -1.3138 -1.2060

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