GENERAL INFO

Title: SCH3_C2-C5_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251323
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: -2365.72267380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1969 0.7194 1.9309 3.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4868 -152.1091 -149.9823 -20.4983 -3.3130 17.8422

JOB |

Energies

Energy Value Units
SCF Done: -2365.72267380 Eh
Zero-point correction 0.286521 Eh
Thermal correction to Energy 0.312053 Eh
Thermal correction to Enthalpy 0.312997 Eh
Thermal correction to Gibbs Free Energy 0.223496 Eh
Sum of electronic and zero-point Energies -2365.436152 Eh
Sum of electronic and thermal Energies -2365.410621 Eh
Sum of electronic and thermal Enthalpies -2365.409677 Eh
Sum of electronic and thermal Free Energies -2365.499178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1969 0.7194 1.9309 3.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4868 -152.1091 -149.9823 -20.4983 -3.3130 17.8422

Report data Creative Commons License
This HTML file Creative Commons License