GENERAL INFO

Title: /opt Int3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65901
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: -1123.40220184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2803 3.5167 0.0310 5.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1793 -110.8994 -138.0555 3.8901 -0.9192 -0.9992

JOB |

Energies

Energy Value Units
SCF Done: -1123.40220184 Eh
Zero-point correction 0.381701 Eh
Thermal correction to Energy 0.405222 Eh
Thermal correction to Enthalpy 0.406166 Eh
Thermal correction to Gibbs Free Energy 0.326275 Eh
Sum of electronic and zero-point Energies -1123.020501 Eh
Sum of electronic and thermal Energies -1122.996980 Eh
Sum of electronic and thermal Enthalpies -1122.996036 Eh
Sum of electronic and thermal Free Energies -1123.075927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2803 3.5167 0.0310 5.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1792 -110.8994 -138.0555 3.8901 -0.9192 -0.9992

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