GENERAL INFO

Title: /opt [Isomer_V+CH3CO2H]+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65927
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: -1352.49232589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8937 -1.6478 3.1536 3.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1951 -130.5417 -154.1626 -1.0259 -0.9572 -2.5358

JOB |

Energies

Energy Value Units
SCF Done: -1352.51785034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1288 -1.8192 3.0366 3.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2887 -144.6182 -138.8065 3.2487 2.0954 -2.6138

JOB |

Energies

Energy Value Units
SCF Done: -1352.51785034 Eh
Zero-point correction 0.446943 Eh
Thermal correction to Energy 0.476513 Eh
Thermal correction to Enthalpy 0.477458 Eh
Thermal correction to Gibbs Free Energy 0.383103 Eh
Sum of electronic and zero-point Energies -1352.070908 Eh
Sum of electronic and thermal Energies -1352.041337 Eh
Sum of electronic and thermal Enthalpies -1352.040393 Eh
Sum of electronic and thermal Free Energies -1352.134747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1288 -1.8192 3.0367 3.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2889 -144.6182 -138.8064 3.2487 2.0954 -2.6139

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