GENERAL INFO

Title: SCH3_C2_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251374
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NPdS
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: -1928.56331098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4459 1.7980 2.8724 5.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0189 -134.2628 -129.2640 -23.0492 -0.8245 0.7207

JOB |

Energies

Energy Value Units
SCF Done: -1928.56331098 Eh
Zero-point correction 0.257316 Eh
Thermal correction to Energy 0.279535 Eh
Thermal correction to Enthalpy 0.280479 Eh
Thermal correction to Gibbs Free Energy 0.199599 Eh
Sum of electronic and zero-point Energies -1928.305995 Eh
Sum of electronic and thermal Energies -1928.283776 Eh
Sum of electronic and thermal Enthalpies -1928.282832 Eh
Sum of electronic and thermal Free Energies -1928.363712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4459 1.7979 2.8724 5.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0189 -134.2628 -129.2640 -23.0492 -0.8245 0.7207

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