GENERAL INFO

Title: /opt [Isomer_I+CH3CO2H]+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65931
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: -1352.56986593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9171 1.8040 2.5323 4.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9111 -140.4742 -154.7467 -7.5104 2.9720 6.5436

JOB |

Energies

Energy Value Units
SCF Done: -1352.56986593 Eh
Zero-point correction 0.449782 Eh
Thermal correction to Energy 0.478809 Eh
Thermal correction to Enthalpy 0.479754 Eh
Thermal correction to Gibbs Free Energy 0.390094 Eh
Sum of electronic and zero-point Energies -1352.120084 Eh
Sum of electronic and thermal Energies -1352.091057 Eh
Sum of electronic and thermal Enthalpies -1352.090112 Eh
Sum of electronic and thermal Free Energies -1352.179772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9171 1.8040 2.5323 4.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9111 -140.4742 -154.7467 -7.5104 2.9720 6.5436

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