GENERAL INFO

Title: R_nap
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 15 H 12 O 3
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: -803.930713522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6106 -6.5727 -0.8522 6.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1022 -104.7178 -101.5249 -18.5139 -0.4348 5.4486

JOB |

Energies

Energy Value Units
SCF Done: -803.930713522 Eh
Zero-point correction 0.229582 Eh
Thermal correction to Energy 0.243995 Eh
Thermal correction to Enthalpy 0.244940 Eh
Thermal correction to Gibbs Free Energy 0.187447 Eh
Sum of electronic and zero-point Energies -803.701131 Eh
Sum of electronic and thermal Energies -803.686718 Eh
Sum of electronic and thermal Enthalpies -803.685774 Eh
Sum of electronic and thermal Free Energies -803.743267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6105 -6.5727 -0.8522 6.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1023 -104.7178 -101.5249 -18.5139 -0.4348 5.4486

Report data Creative Commons License
This HTML file Creative Commons License