GENERAL INFO

Title: /opt TS6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65917
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: -1352.48740980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6529 6.2831 -0.3498 6.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8605 -116.6729 -162.2607 -2.5428 -1.2966 3.4370

JOB |

Energies

Energy Value Units
SCF Done: -1352.48740980 Eh
Zero-point correction 0.442110 Eh
Thermal correction to Energy 0.471682 Eh
Thermal correction to Enthalpy 0.472627 Eh
Thermal correction to Gibbs Free Energy 0.378267 Eh
Sum of electronic and zero-point Energies -1352.045300 Eh
Sum of electronic and thermal Energies -1352.015727 Eh
Sum of electronic and thermal Enthalpies -1352.014783 Eh
Sum of electronic and thermal Free Energies -1352.109143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6529 6.2831 -0.3499 6.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8605 -116.6729 -162.2607 -2.5428 -1.2967 3.4370

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