GENERAL INFO

Title: M2´_nap
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 14 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RB97D - 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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -615.483745571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2735 1.9323 1.1975 3.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5956 -74.3966 -88.5595 -8.6104 -5.7747 -4.0049

JOB |

Energies

Energy Value Units
SCF Done: -615.483745571 Eh
Zero-point correction 0.212711 Eh
Thermal correction to Energy 0.225621 Eh
Thermal correction to Enthalpy 0.226565 Eh
Thermal correction to Gibbs Free Energy 0.173148 Eh
Sum of electronic and zero-point Energies -615.271035 Eh
Sum of electronic and thermal Energies -615.258125 Eh
Sum of electronic and thermal Enthalpies -615.257181 Eh
Sum of electronic and thermal Free Energies -615.310597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2735 1.9323 1.1975 3.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5955 -74.3966 -88.5595 -8.6104 -5.7747 -4.0048

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