GENERAL INFO

Title: Parent_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251170
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: -1491.40281362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0427 -0.0743 -1.9650 4.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9176 -125.8723 -108.4598 -1.2914 -9.9284 -3.2594

JOB |

Energies

Energy Value Units
SCF Done: -1491.40281362 Eh
Zero-point correction 0.227741 Eh
Thermal correction to Energy 0.247019 Eh
Thermal correction to Enthalpy 0.247964 Eh
Thermal correction to Gibbs Free Energy 0.174853 Eh
Sum of electronic and zero-point Energies -1491.175073 Eh
Sum of electronic and thermal Energies -1491.155794 Eh
Sum of electronic and thermal Enthalpies -1491.154850 Eh
Sum of electronic and thermal Free Energies -1491.227961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0427 -0.0743 -1.9650 4.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9177 -125.8723 -108.4598 -1.2914 -9.9284 -3.2594

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