GENERAL INFO

Title: 9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 8 H 8 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

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: -535.011457646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1203 -4.4642 2.3510 5.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6513 -103.8207 -68.6721 -18.6364 4.9093 22.8523

JOB |

Energies

Energy Value Units
SCF Done: -535.011457646 Eh
Zero-point correction 0.144000 Eh
Thermal correction to Energy 0.153792 Eh
Thermal correction to Enthalpy 0.154736 Eh
Thermal correction to Gibbs Free Energy 0.107920 Eh
Sum of electronic and zero-point Energies -534.867458 Eh
Sum of electronic and thermal Energies -534.857666 Eh
Sum of electronic and thermal Enthalpies -534.856721 Eh
Sum of electronic and thermal Free Energies -534.903538 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1203 -4.4642 2.3510 5.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6513 -103.8207 -68.6721 -18.6364 4.9093 22.8523

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