GENERAL INFO

Title: DMA_C2-C6_3_3_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251099
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: -1758.79359988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2397 1.3789 2.8918 3.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3814 -148.8058 -148.5588 12.8677 -1.0486 12.9075

JOB |

Energies

Energy Value Units
SCF Done: -1758.79359988 Eh
Zero-point correction 0.375714 Eh
Thermal correction to Energy 0.402693 Eh
Thermal correction to Enthalpy 0.403637 Eh
Thermal correction to Gibbs Free Energy 0.315539 Eh
Sum of electronic and zero-point Energies -1758.417886 Eh
Sum of electronic and thermal Energies -1758.390907 Eh
Sum of electronic and thermal Enthalpies -1758.389963 Eh
Sum of electronic and thermal Free Energies -1758.478061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2397 1.3789 2.8918 3.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3814 -148.8058 -148.5587 12.8677 -1.0486 12.9074

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