GENERAL INFO

Title: /opt [Isomer_VII+CH3CO2H]+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65924
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: -1352.52935881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1396 2.1137 0.5082 2.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0994 -128.6220 -163.6031 3.8102 3.7317 -4.9855

JOB |

Energies

Energy Value Units
SCF Done: -1352.52935881 Eh
Zero-point correction 0.448521 Eh
Thermal correction to Energy 0.476823 Eh
Thermal correction to Enthalpy 0.477768 Eh
Thermal correction to Gibbs Free Energy 0.388328 Eh
Sum of electronic and zero-point Energies -1352.080837 Eh
Sum of electronic and thermal Energies -1352.052535 Eh
Sum of electronic and thermal Enthalpies -1352.051591 Eh
Sum of electronic and thermal Free Energies -1352.141031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1397 2.1137 0.5082 2.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0993 -128.6219 -163.6031 3.8103 3.7317 -4.9855

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