GENERAL INFO

Title: Parent_3_5_product_MN15_def2-SVP_SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251048
Program: Gaussian 16 EM64M-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: -1491.43614929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4802 -0.1330 2.0721 4.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7612 -129.3221 -106.3756 -0.3439 9.8568 -0.1114

JOB |

Energies

Energy Value Units
SCF Done: -1491.43614929 Eh
Zero-point correction 0.227966 Eh
Thermal correction to Energy 0.247032 Eh
Thermal correction to Enthalpy 0.247976 Eh
Thermal correction to Gibbs Free Energy 0.176469 Eh
Sum of electronic and zero-point Energies -1491.208183 Eh
Sum of electronic and thermal Energies -1491.189117 Eh
Sum of electronic and thermal Enthalpies -1491.188173 Eh
Sum of electronic and thermal Free Energies -1491.259680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4802 -0.1330 2.0721 4.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7612 -129.3221 -106.3756 -0.3440 9.8568 -0.1114

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