GENERAL INFO

Title: DMA_C2-C5_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251317
Program: Gaussian 16 EM64M-G16RevA.03
Author: Ahmed, Yusef
Formula: C14H25Cl2N3Pd
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: -1758.79132209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2786 -0.6100 1.3470 4.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8814 -156.1553 -149.5229 -0.3222 0.6007 -1.8172

JOB |

Energies

Energy Value Units
SCF Done: -1758.79132209 Eh
Zero-point correction 0.375409 Eh
Thermal correction to Energy 0.402537 Eh
Thermal correction to Enthalpy 0.403481 Eh
Thermal correction to Gibbs Free Energy 0.312720 Eh
Sum of electronic and zero-point Energies -1758.415913 Eh
Sum of electronic and thermal Energies -1758.388785 Eh
Sum of electronic and thermal Enthalpies -1758.387841 Eh
Sum of electronic and thermal Free Energies -1758.478602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2786 -0.6100 1.3470 4.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8814 -156.1553 -149.5229 -0.3222 0.6007 -1.8172

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