GENERAL INFO

Title: Compound2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/418
Program: Gaussian 09 EM64L-G09RevA.02
Author: Poblet, Josep M.
Formula:
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent n,n-DiMethylAcetamide
Eps= 37.781000
Eps(inf)= 2.067844

JOB |

Energies

Energy Value Units
SCF Done: -5979.79875882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
183.1839 -248.4480 -89.3320 321.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-2524.5192 -4748.8192 -1430.7973 2574.8140 1091.6030 -1495.4218

JOB |

Energies

Energy Value Units
SCF Done: -5979.79875883 Eh
Zero-point correction 0.629037 Eh
Thermal correction to Energy 0.728584 Eh
Thermal correction to Enthalpy 0.729528 Eh
Thermal correction to Gibbs Free Energy 0.492438 Eh
Sum of electronic and zero-point Energies -5979.169722 Eh
Sum of electronic and thermal Energies -5979.070175 Eh
Sum of electronic and thermal Enthalpies -5979.069231 Eh
Sum of electronic and thermal Free Energies -5979.306321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
181.2951 -246.6117 -89.0152 318.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-2513.2039 -4706.9058 -1427.6219 2544.2225 1077.7945 -1474.2236

Report data Creative Commons License
This HTML file Creative Commons License