GENERAL INFO

Title: SCH3_C2_3_5_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251115
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: -1928.56710570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1833 -0.0139 0.6334 3.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6991 -143.7301 -127.4807 -0.1697 -12.3595 7.7407

JOB |

Energies

Energy Value Units
SCF Done: -1928.56710570 Eh
Zero-point correction 0.257516 Eh
Thermal correction to Energy 0.279701 Eh
Thermal correction to Enthalpy 0.280645 Eh
Thermal correction to Gibbs Free Energy 0.200695 Eh
Sum of electronic and zero-point Energies -1928.309589 Eh
Sum of electronic and thermal Energies -1928.287405 Eh
Sum of electronic and thermal Enthalpies -1928.286461 Eh
Sum of electronic and thermal Free Energies -1928.366411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1833 -0.0139 0.6334 3.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6991 -143.7301 -127.4807 -0.1697 -12.3594 7.7407

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