GENERAL INFO

Title: /opt [Isomer_IV+CH3CO2H]+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sharma, Akhilesh Kumar
Formula: C19H27N2O5Pd
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: -1352.56207419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1095 -0.8932 2.7312 4.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5231 -142.0001 -153.1452 -9.7015 3.7472 -3.9386

JOB |

Energies

Energy Value Units
SCF Done: -1352.56207419 Eh
Zero-point correction 0.450169 Eh
Thermal correction to Energy 0.478952 Eh
Thermal correction to Enthalpy 0.479896 Eh
Thermal correction to Gibbs Free Energy 0.390168 Eh
Sum of electronic and zero-point Energies -1352.111905 Eh
Sum of electronic and thermal Energies -1352.083123 Eh
Sum of electronic and thermal Enthalpies -1352.082178 Eh
Sum of electronic and thermal Free Energies -1352.171906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1095 -0.8932 2.7312 4.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5230 -142.0001 -153.1452 -9.7014 3.7472 -3.9387

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