GENERAL INFO

Title: /opt Isomer_V
Browse item: https://www.iochem-bd.org:443/handle/10/353561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sharma, Akhilesh Kumar: Institute of Chemical Research of Catalonia
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: -1123.39245629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1158 -3.1982 -2.2186 3.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4178 -113.1376 -140.9451 -4.1000 3.8626 4.8554

JOB |

Energies

Energy Value Units
SCF Done: -1123.39245629 Eh
Zero-point correction 0.383256 Eh
Thermal correction to Energy 0.407767 Eh
Thermal correction to Enthalpy 0.408711 Eh
Thermal correction to Gibbs Free Energy 0.326557 Eh
Sum of electronic and zero-point Energies -1123.009200 Eh
Sum of electronic and thermal Energies -1122.984689 Eh
Sum of electronic and thermal Enthalpies -1122.983745 Eh
Sum of electronic and thermal Free Energies -1123.065900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1158 -3.1982 -2.2186 3.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4178 -113.1375 -140.9451 -4.1000 3.8626 4.8554

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