GENERAL INFO

Title: SCH3_C2-C6_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251153
Program: Gaussian 16 ES64L-G16RevA.03
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: -2365.72122634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9360 -0.3492 -0.2625 3.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6570 -162.6028 -140.2814 -2.5422 5.3099 -4.2250

JOB |

Energies

Energy Value Units
SCF Done: -2365.72122634 Eh
Zero-point correction 0.286166 Eh
Thermal correction to Energy 0.311705 Eh
Thermal correction to Enthalpy 0.312649 Eh
Thermal correction to Gibbs Free Energy 0.224380 Eh
Sum of electronic and zero-point Energies -2365.435061 Eh
Sum of electronic and thermal Energies -2365.409521 Eh
Sum of electronic and thermal Enthalpies -2365.408577 Eh
Sum of electronic and thermal Free Energies -2365.496846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9360 -0.3492 -0.2625 3.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6570 -162.6028 -140.2814 -2.5422 5.3099 -4.2250

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