GENERAL INFO

Title: DMA_C8_3_5_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251032
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: -1625.11748283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0549 1.5706 -3.6860 4.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6703 -136.8815 -130.1878 -5.1163 -0.6817 -11.1281

JOB |

Energies

Energy Value Units
SCF Done: -1625.11748283 Eh
Zero-point correction 0.302741 Eh
Thermal correction to Energy 0.326111 Eh
Thermal correction to Enthalpy 0.327055 Eh
Thermal correction to Gibbs Free Energy 0.245753 Eh
Sum of electronic and zero-point Energies -1624.814742 Eh
Sum of electronic and thermal Energies -1624.791372 Eh
Sum of electronic and thermal Enthalpies -1624.790428 Eh
Sum of electronic and thermal Free Energies -1624.871730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0549 1.5706 -3.6859 4.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6703 -136.8816 -130.1878 -5.1163 -0.6817 -11.1281

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