GENERAL INFO

Title: /opt [(NHC1)Pd(CH3CO2)]+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sharma, Akhilesh Kumar
Formula: C19H27N2O5Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1352.56310468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 -5.6411 -0.7181 5.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7052 -123.4472 -157.3134 -0.1924 -0.5127 1.0552

JOB |

Energies

Energy Value Units
SCF Done: -1352.56310468 Eh
Zero-point correction 0.448997 Eh
Thermal correction to Energy 0.478848 Eh
Thermal correction to Enthalpy 0.479792 Eh
Thermal correction to Gibbs Free Energy 0.385006 Eh
Sum of electronic and zero-point Energies -1352.114108 Eh
Sum of electronic and thermal Energies -1352.084257 Eh
Sum of electronic and thermal Enthalpies -1352.083313 Eh
Sum of electronic and thermal Free Energies -1352.178099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 -5.6411 -0.7181 5.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7052 -123.4472 -157.3134 -0.1924 -0.5127 1.0552

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