GENERAL INFO

Title: SCH3_C2-C5_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251215
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H19Cl2NPdS2
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: -2365.71885047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2791 1.4249 -1.9904 4.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3797 -161.8355 -147.0732 28.7231 -13.8032 -3.6332

JOB |

Energies

Energy Value Units
SCF Done: -2365.71885047 Eh
Zero-point correction 0.285890 Eh
Thermal correction to Energy 0.311368 Eh
Thermal correction to Enthalpy 0.312313 Eh
Thermal correction to Gibbs Free Energy 0.224598 Eh
Sum of electronic and zero-point Energies -2365.432960 Eh
Sum of electronic and thermal Energies -2365.407482 Eh
Sum of electronic and thermal Enthalpies -2365.406538 Eh
Sum of electronic and thermal Free Energies -2365.494252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2791 1.4249 -1.9904 4.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3796 -161.8354 -147.0732 28.7231 -13.8031 -3.6333

Report data Creative Commons License
This HTML file Creative Commons License