GENERAL INFO

Title: /Heptane Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -670.398656700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2547 -4.3346 1.3261 5.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3386 -85.2801 -85.4651 -6.5371 -0.1695 0.4554

JOB |

Energies

Energy Value Units
SCF Done: -670.398656700 Eh
Zero-point correction 0.240911 Eh
Thermal correction to Energy 0.256357 Eh
Thermal correction to Enthalpy 0.257302 Eh
Thermal correction to Gibbs Free Energy 0.195248 Eh
Sum of electronic and zero-point Energies -670.157745 Eh
Sum of electronic and thermal Energies -670.142299 Eh
Sum of electronic and thermal Enthalpies -670.141355 Eh
Sum of electronic and thermal Free Energies -670.203409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2547 -4.3346 1.3261 5.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3386 -85.2801 -85.4651 -6.5371 -0.1695 0.4554

Report data Creative Commons License
This HTML file Creative Commons License