GENERAL INFO

Title: SCH3_C2-C6_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251167
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: -2365.72371185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4265 3.0920 1.9983 5.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4569 -147.5936 -149.3759 -30.9029 -4.2566 9.6021

JOB |

Energies

Energy Value Units
SCF Done: -2365.72371185 Eh
Zero-point correction 0.286369 Eh
Thermal correction to Energy 0.311615 Eh
Thermal correction to Enthalpy 0.312559 Eh
Thermal correction to Gibbs Free Energy 0.226640 Eh
Sum of electronic and zero-point Energies -2365.437343 Eh
Sum of electronic and thermal Energies -2365.412097 Eh
Sum of electronic and thermal Enthalpies -2365.411153 Eh
Sum of electronic and thermal Free Energies -2365.497072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4265 3.0920 1.9983 5.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4569 -147.5937 -149.3759 -30.9028 -4.2566 9.6021

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