GENERAL INFO

Title: /opt Isomer_Vd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65910
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: -1123.37714882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0488 -3.7891 -1.2480 4.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0608 -121.5304 -135.5596 0.4180 -7.6746 0.5311

JOB |

Energies

Energy Value Units
SCF Done: -1123.37714882 Eh
Zero-point correction 0.383119 Eh
Thermal correction to Energy 0.408064 Eh
Thermal correction to Enthalpy 0.409008 Eh
Thermal correction to Gibbs Free Energy 0.322963 Eh
Sum of electronic and zero-point Energies -1122.994029 Eh
Sum of electronic and thermal Energies -1122.969085 Eh
Sum of electronic and thermal Enthalpies -1122.968141 Eh
Sum of electronic and thermal Free Energies -1123.054186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0488 -3.7891 -1.2480 4.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0607 -121.5304 -135.5596 0.4180 -7.6746 0.5311

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