GENERAL INFO

Title: /Isomer_III_Conformers/Opt Isomer_III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sharma, Akhilesh Kumar
Formula: C17H23N2O3Pd
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: -1123.41772922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3605 3.8567 0.1230 5.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5794 -104.9523 -143.8686 0.1381 8.1532 4.2136

JOB |

Energies

Energy Value Units
SCF Done: -1123.41772922 Eh
Zero-point correction 0.384300 Eh
Thermal correction to Energy 0.408614 Eh
Thermal correction to Enthalpy 0.409558 Eh
Thermal correction to Gibbs Free Energy 0.327168 Eh
Sum of electronic and zero-point Energies -1123.033429 Eh
Sum of electronic and thermal Energies -1123.009115 Eh
Sum of electronic and thermal Enthalpies -1123.008171 Eh
Sum of electronic and thermal Free Energies -1123.090561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3605 3.8567 0.1230 5.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5793 -104.9524 -143.8686 0.1381 8.1532 4.2136

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