GENERAL INFO

Title: /Isomer_III_Conformers/Opt Isomer_III_c3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65850
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: -1123.41729245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0776 3.7911 2.1973 5.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8746 -103.5836 -144.6019 -1.6526 -0.1095 -5.8585

JOB |

Energies

Energy Value Units
SCF Done: -1123.41729245 Eh
Zero-point correction 0.384575 Eh
Thermal correction to Energy 0.408971 Eh
Thermal correction to Enthalpy 0.409915 Eh
Thermal correction to Gibbs Free Energy 0.328281 Eh
Sum of electronic and zero-point Energies -1123.032718 Eh
Sum of electronic and thermal Energies -1123.008322 Eh
Sum of electronic and thermal Enthalpies -1123.007378 Eh
Sum of electronic and thermal Free Energies -1123.089011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0777 3.7910 2.1973 5.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8745 -103.5836 -144.6019 -1.6526 -0.1095 -5.8585

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