GENERAL INFO

Title: DMA_C6_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251332
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: -1625.08951023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6889 1.4543 1.9411 4.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7773 -139.7853 -131.5722 -6.8413 -9.2268 9.4192

JOB |

Energies

Energy Value Units
SCF Done: -1625.08951023 Eh
Zero-point correction 0.301115 Eh
Thermal correction to Energy 0.324323 Eh
Thermal correction to Enthalpy 0.325267 Eh
Thermal correction to Gibbs Free Energy 0.244175 Eh
Sum of electronic and zero-point Energies -1624.788396 Eh
Sum of electronic and thermal Energies -1624.765187 Eh
Sum of electronic and thermal Enthalpies -1624.764243 Eh
Sum of electronic and thermal Free Energies -1624.845335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6889 1.4543 1.9412 4.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7773 -139.7852 -131.5722 -6.8412 -9.2268 9.4192

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