GENERAL INFO

Title: /opt TS5d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sharma, Akhilesh Kumar
Formula: C19H27N2O5Pd
Calculation type: Geometry optimization TS
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: -1352.46048352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0736 -2.9415 -2.2734 3.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0640 -139.6623 -151.3403 22.4446 -0.5356 1.5186

JOB |

Energies

Energy Value Units
SCF Done: -1352.46048352 Eh
Zero-point correction 0.439729 Eh
Thermal correction to Energy 0.469987 Eh
Thermal correction to Enthalpy 0.470931 Eh
Thermal correction to Gibbs Free Energy 0.371525 Eh
Sum of electronic and zero-point Energies -1352.020755 Eh
Sum of electronic and thermal Energies -1351.990497 Eh
Sum of electronic and thermal Enthalpies -1351.989552 Eh
Sum of electronic and thermal Free Energies -1352.088958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0736 -2.9416 -2.2734 3.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0640 -139.6623 -151.3403 22.4446 -0.5356 1.5185

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