GENERAL INFO

Title: SCH3_C2_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251297
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: -1928.56077262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2037 3.9241 -1.2478 5.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9740 -116.3922 -141.6682 17.6197 -6.3465 -10.3689

JOB |

Energies

Energy Value Units
SCF Done: -1928.56077262 Eh
Zero-point correction 0.257085 Eh
Thermal correction to Energy 0.279166 Eh
Thermal correction to Enthalpy 0.280110 Eh
Thermal correction to Gibbs Free Energy 0.200581 Eh
Sum of electronic and zero-point Energies -1928.303687 Eh
Sum of electronic and thermal Energies -1928.281607 Eh
Sum of electronic and thermal Enthalpies -1928.280663 Eh
Sum of electronic and thermal Free Energies -1928.360192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2037 3.9241 -1.2478 5.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9740 -116.3922 -141.6682 17.6197 -6.3465 -10.3689

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