GENERAL INFO

Title: /opt Isomer_VII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65908
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: -1123.40369714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6441 3.4496 0.4397 3.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0214 -118.6666 -139.8576 4.6809 -6.8581 2.6821

JOB |

Energies

Energy Value Units
SCF Done: -1123.40369714 Eh
Zero-point correction 0.383574 Eh
Thermal correction to Energy 0.406816 Eh
Thermal correction to Enthalpy 0.407760 Eh
Thermal correction to Gibbs Free Energy 0.329952 Eh
Sum of electronic and zero-point Energies -1123.020123 Eh
Sum of electronic and thermal Energies -1122.996881 Eh
Sum of electronic and thermal Enthalpies -1122.995937 Eh
Sum of electronic and thermal Free Energies -1123.073745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6441 3.4496 0.4397 3.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0213 -118.6666 -139.8576 4.6809 -6.8581 2.6821

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