GENERAL INFO

Title: Parent_Pd_coordination_coord_to_diene_2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251217
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: -1491.40668453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4400 3.2797 0.8628 4.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2499 -107.5735 -110.4523 -28.2100 -2.3644 5.4061

JOB |

Energies

Energy Value Units
SCF Done: -1491.40668453 Eh
Zero-point correction 0.228219 Eh
Thermal correction to Energy 0.247366 Eh
Thermal correction to Enthalpy 0.248310 Eh
Thermal correction to Gibbs Free Energy 0.176342 Eh
Sum of electronic and zero-point Energies -1491.178465 Eh
Sum of electronic and thermal Energies -1491.159319 Eh
Sum of electronic and thermal Enthalpies -1491.158374 Eh
Sum of electronic and thermal Free Energies -1491.230342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4400 3.2797 0.8628 4.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2499 -107.5735 -110.4522 -28.2100 -2.3644 5.4061

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