GENERAL INFO

Title: SCH3_C2-C5_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251299
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: -2365.71569417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7093 -1.3466 0.7130 3.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6738 -158.4736 -149.4703 17.4531 13.2059 -8.4989

JOB |

Energies

Energy Value Units
SCF Done: -2365.71569417 Eh
Zero-point correction 0.286329 Eh
Thermal correction to Energy 0.311797 Eh
Thermal correction to Enthalpy 0.312741 Eh
Thermal correction to Gibbs Free Energy 0.224426 Eh
Sum of electronic and zero-point Energies -2365.429366 Eh
Sum of electronic and thermal Energies -2365.403897 Eh
Sum of electronic and thermal Enthalpies -2365.402953 Eh
Sum of electronic and thermal Free Energies -2365.491268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7093 -1.3466 0.7130 3.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6740 -158.4736 -149.4703 17.4531 13.2059 -8.4989

Report data Creative Commons License
This HTML file Creative Commons License