GENERAL INFO

Title: PdClAllyl_cb_Me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314059
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C17H29ClP2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -1934.21681273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6420 2.5020 -10.1934 11.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5435 -152.2410 -178.8053 -7.6205 -2.2021 0.4968

JOB |

Energies

Energy Value Units
SCF Done: -1934.21681273 Eh
Zero-point correction 0.422968 Eh
Thermal correction to Energy 0.449712 Eh
Thermal correction to Enthalpy 0.450656 Eh
Thermal correction to Gibbs Free Energy 0.367054 Eh
Sum of electronic and zero-point Energies -1933.793845 Eh
Sum of electronic and thermal Energies -1933.767101 Eh
Sum of electronic and thermal Enthalpies -1933.766157 Eh
Sum of electronic and thermal Free Energies -1933.849758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6420 2.5020 -10.1934 11.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5436 -152.2410 -178.8053 -7.6205 -2.2021 0.4968

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