GENERAL INFO

Title: /opt Isomer_I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65915
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: -1123.43446833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3323 3.0558 -0.6394 4.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9721 -113.8302 -133.4800 -3.5272 3.6400 2.3204

JOB |

Energies

Energy Value Units
SCF Done: -1123.43446833 Eh
Zero-point correction 0.384086 Eh
Thermal correction to Energy 0.408037 Eh
Thermal correction to Enthalpy 0.408981 Eh
Thermal correction to Gibbs Free Energy 0.329006 Eh
Sum of electronic and zero-point Energies -1123.050382 Eh
Sum of electronic and thermal Energies -1123.026431 Eh
Sum of electronic and thermal Enthalpies -1123.025487 Eh
Sum of electronic and thermal Free Energies -1123.105462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3323 3.0558 -0.6394 4.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9722 -113.8302 -133.4800 -3.5272 3.6400 2.3204

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