GENERAL INFO

Title: DMA_C2-C5_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251287
Program: Gaussian 16 ES64L-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: -1758.77597241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6492 -1.3302 -2.7417 5.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1242 -152.2630 -150.4515 12.1265 13.4897 -2.6131

JOB |

Energies

Energy Value Units
SCF Done: -1758.77597241 Eh
Zero-point correction 0.374613 Eh
Thermal correction to Energy 0.401420 Eh
Thermal correction to Enthalpy 0.402364 Eh
Thermal correction to Gibbs Free Energy 0.314080 Eh
Sum of electronic and zero-point Energies -1758.401359 Eh
Sum of electronic and thermal Energies -1758.374552 Eh
Sum of electronic and thermal Enthalpies -1758.373608 Eh
Sum of electronic and thermal Free Energies -1758.461893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6492 -1.3301 -2.7417 5.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1242 -152.2630 -150.4515 12.1265 13.4897 -2.6131

Report data Creative Commons License
This HTML file Creative Commons License