GENERAL INFO

Title: /opt [Isomer_VI+CH3CO2H]+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65925
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: -1352.52767851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3973 3.3599 0.4191 3.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0050 -113.0781 -151.2509 -0.4637 0.9515 -1.9859

JOB |

Energies

Energy Value Units
SCF Done: -1352.52767851 Eh
Zero-point correction 0.447402 Eh
Thermal correction to Energy 0.477576 Eh
Thermal correction to Enthalpy 0.478520 Eh
Thermal correction to Gibbs Free Energy 0.383314 Eh
Sum of electronic and zero-point Energies -1352.080277 Eh
Sum of electronic and thermal Energies -1352.050102 Eh
Sum of electronic and thermal Enthalpies -1352.049158 Eh
Sum of electronic and thermal Free Energies -1352.144364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3973 3.3599 0.4191 3.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0050 -113.0780 -151.2509 -0.4637 0.9515 -1.9860

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