GENERAL INFO

Title: Parent_Pd_coordination_coord_to_diene_1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251175
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: -1491.41256783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6412 -0.1913 -1.5944 3.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2134 -110.9538 -124.9870 5.6641 9.6974 -2.2978

JOB |

Energies

Energy Value Units
SCF Done: -1491.41256783 Eh
Zero-point correction 0.227766 Eh
Thermal correction to Energy 0.247022 Eh
Thermal correction to Enthalpy 0.247966 Eh
Thermal correction to Gibbs Free Energy 0.176881 Eh
Sum of electronic and zero-point Energies -1491.184802 Eh
Sum of electronic and thermal Energies -1491.165546 Eh
Sum of electronic and thermal Enthalpies -1491.164602 Eh
Sum of electronic and thermal Free Energies -1491.235687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6412 -0.1913 -1.5944 3.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2134 -110.9538 -124.9870 5.6641 9.6974 -2.2978

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