GENERAL INFO

Title: /opt Isomer_VI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Sharma, Akhilesh Kumar
Formula: C17H23N2O3Pd
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: -1123.37795597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5319 4.6883 -0.2657 4.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6776 -106.5786 -132.4086 1.8822 1.9070 2.8783

JOB |

Energies

Energy Value Units
SCF Done: -1123.37795597 Eh
Zero-point correction 0.382342 Eh
Thermal correction to Energy 0.407222 Eh
Thermal correction to Enthalpy 0.408166 Eh
Thermal correction to Gibbs Free Energy 0.324129 Eh
Sum of electronic and zero-point Energies -1122.995614 Eh
Sum of electronic and thermal Energies -1122.970734 Eh
Sum of electronic and thermal Enthalpies -1122.969790 Eh
Sum of electronic and thermal Free Energies -1123.053827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5319 4.6883 -0.2657 4.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6777 -106.5786 -132.4086 1.8822 1.9069 2.8783

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