GENERAL INFO

Title: DMA_C2-C6_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251188
Program: Gaussian 16 ES64L-G16RevC.01
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: -1758.81468393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8538 1.3752 3.8710 4.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7172 -149.6928 -144.9635 -10.6952 -5.0064 -9.6848

JOB |

Energies

Energy Value Units
SCF Done: -1758.81468393 Eh
Zero-point correction 0.376672 Eh
Thermal correction to Energy 0.403683 Eh
Thermal correction to Enthalpy 0.404627 Eh
Thermal correction to Gibbs Free Energy 0.317107 Eh
Sum of electronic and zero-point Energies -1758.438012 Eh
Sum of electronic and thermal Energies -1758.411001 Eh
Sum of electronic and thermal Enthalpies -1758.410057 Eh
Sum of electronic and thermal Free Energies -1758.497577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8538 1.3752 3.8710 4.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7173 -149.6929 -144.9635 -10.6952 -5.0064 -9.6848

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