GENERAL INFO

Title: /opt TS1_Iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sharma, Akhilesh Kumar
Formula: C17H23N2O3Pd
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: -1123.34262315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9465 -0.4820 1.9710 3.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7032 -112.4268 -135.7985 -7.3183 -0.0761 -2.4328

JOB |

Energies

Energy Value Units
SCF Done: -1123.34262315 Eh
Zero-point correction 0.377091 Eh
Thermal correction to Energy 0.401370 Eh
Thermal correction to Enthalpy 0.402314 Eh
Thermal correction to Gibbs Free Energy 0.321310 Eh
Sum of electronic and zero-point Energies -1122.965532 Eh
Sum of electronic and thermal Energies -1122.941253 Eh
Sum of electronic and thermal Enthalpies -1122.940309 Eh
Sum of electronic and thermal Free Energies -1123.021313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9465 -0.4820 1.9710 3.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7032 -112.4268 -135.7986 -7.3183 -0.0761 -2.4328

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