GENERAL INFO

Title: /Isomer_III_Conformers/Opt Isomer_III_c2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65852
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: -1123.41820308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2470 3.8208 0.0879 5.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3606 -103.4400 -144.7319 1.2440 -9.0694 -2.5399

JOB |

Energies

Energy Value Units
SCF Done: -1123.41820308 Eh
Zero-point correction 0.384533 Eh
Thermal correction to Energy 0.408859 Eh
Thermal correction to Enthalpy 0.409803 Eh
Thermal correction to Gibbs Free Energy 0.329322 Eh
Sum of electronic and zero-point Energies -1123.033670 Eh
Sum of electronic and thermal Energies -1123.009344 Eh
Sum of electronic and thermal Enthalpies -1123.008400 Eh
Sum of electronic and thermal Free Energies -1123.088881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2471 3.8207 0.0879 5.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3606 -103.4400 -144.7319 1.2439 -9.0694 -2.5398

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