GENERAL INFO

Title: /opt Int2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65904
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: -1123.39417394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1260 2.2305 0.6766 4.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1656 -122.8928 -127.3485 -1.9785 2.8595 1.9352

JOB |

Energies

Energy Value Units
SCF Done: -1123.39417394 Eh
Zero-point correction 0.380567 Eh
Thermal correction to Energy 0.404500 Eh
Thermal correction to Enthalpy 0.405444 Eh
Thermal correction to Gibbs Free Energy 0.325118 Eh
Sum of electronic and zero-point Energies -1123.013607 Eh
Sum of electronic and thermal Energies -1122.989674 Eh
Sum of electronic and thermal Enthalpies -1122.988730 Eh
Sum of electronic and thermal Free Energies -1123.069056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1260 2.2305 0.6766 4.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1655 -122.8927 -127.3485 -1.9784 2.8595 1.9352

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