GENERAL INFO

Title: /opt [Isomer_III+CH3CO2H]+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65929
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: -1352.55077562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8170 -2.2323 2.2407 4.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1123 -111.4486 -162.6599 7.1948 11.5716 -2.9583

JOB |

Energies

Energy Value Units
SCF Done: -1352.55077562 Eh
Zero-point correction 0.448954 Eh
Thermal correction to Energy 0.478661 Eh
Thermal correction to Enthalpy 0.479605 Eh
Thermal correction to Gibbs Free Energy 0.386867 Eh
Sum of electronic and zero-point Energies -1352.101822 Eh
Sum of electronic and thermal Energies -1352.072115 Eh
Sum of electronic and thermal Enthalpies -1352.071170 Eh
Sum of electronic and thermal Free Energies -1352.163909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8170 -2.2323 2.2407 4.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1124 -111.4486 -162.6599 7.1948 11.5716 -2.9583

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