GENERAL INFO

Title: R
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 11 H 10 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: -650.403651087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2078 5.0290 2.0912 6.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8507 -77.4513 -78.1519 13.4152 1.8964 3.1594

JOB |

Energies

Energy Value Units
SCF Done: -650.403651087 Eh
Zero-point correction 0.184046 Eh
Thermal correction to Energy 0.195742 Eh
Thermal correction to Enthalpy 0.196686 Eh
Thermal correction to Gibbs Free Energy 0.145481 Eh
Sum of electronic and zero-point Energies -650.219605 Eh
Sum of electronic and thermal Energies -650.207910 Eh
Sum of electronic and thermal Enthalpies -650.206965 Eh
Sum of electronic and thermal Free Energies -650.258170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2078 5.0290 2.0912 6.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8507 -77.4513 -78.1519 13.4152 1.8964 3.1594

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