GENERAL INFO

Title: /opt Int1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65905
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: -1123.38530383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7984 -3.5303 3.0664 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1171 -115.3579 -136.6986 4.3684 -0.3134 -3.4313

JOB |

Energies

Energy Value Units
SCF Done: -1123.38530383 Eh
Zero-point correction 0.379338 Eh
Thermal correction to Energy 0.403433 Eh
Thermal correction to Enthalpy 0.404377 Eh
Thermal correction to Gibbs Free Energy 0.323872 Eh
Sum of electronic and zero-point Energies -1123.005966 Eh
Sum of electronic and thermal Energies -1122.981871 Eh
Sum of electronic and thermal Enthalpies -1122.980927 Eh
Sum of electronic and thermal Free Energies -1123.061432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7984 -3.5303 3.0664 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1171 -115.3579 -136.6986 4.3684 -0.3134 -3.4313

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