GENERAL INFO

Title: /Isomer_III_Conformers/Opt Isomer_III_c1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65851
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: -1123.42002677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3319 3.3182 0.1705 5.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1338 -104.4017 -144.6050 -2.3465 -7.7410 2.0901

JOB |

Energies

Energy Value Units
SCF Done: -1123.42002677 Eh
Zero-point correction 0.385101 Eh
Thermal correction to Energy 0.408985 Eh
Thermal correction to Enthalpy 0.409929 Eh
Thermal correction to Gibbs Free Energy 0.330768 Eh
Sum of electronic and zero-point Energies -1123.034925 Eh
Sum of electronic and thermal Energies -1123.011042 Eh
Sum of electronic and thermal Enthalpies -1123.010098 Eh
Sum of electronic and thermal Free Energies -1123.089259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3319 3.3182 0.1705 5.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1339 -104.4017 -144.6050 -2.3465 -7.7410 2.0901

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