GENERAL INFO

Title: Parent_3_5_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251117
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C10H15Cl2NPd
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: -1491.40274221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6596 -0.9459 3.5935 4.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6389 -124.3175 -110.6068 -4.7868 6.6582 -3.3431

JOB |

Energies

Energy Value Units
SCF Done: -1491.40274221 Eh
Zero-point correction 0.232274 Eh
Thermal correction to Energy 0.249311 Eh
Thermal correction to Enthalpy 0.250255 Eh
Thermal correction to Gibbs Free Energy 0.183729 Eh
Sum of electronic and zero-point Energies -1491.170469 Eh
Sum of electronic and thermal Energies -1491.153431 Eh
Sum of electronic and thermal Enthalpies -1491.152487 Eh
Sum of electronic and thermal Free Energies -1491.219014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6596 -0.9459 3.5935 4.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6389 -124.3175 -110.6068 -4.7868 6.6582 -3.3431

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