GENERAL INFO

Title: /PaperStructures/Adducts A_W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C7H8O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -422.195334037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3478 -6.3991 0.9699 6.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8974 -89.3700 -51.8672 3.2884 2.0159 5.7596

JOB |

Energies

Energy Value Units
SCF Done: -422.195334037 Eh
Zero-point correction 0.133849 Eh
Thermal correction to Energy 0.143533 Eh
Thermal correction to Enthalpy 0.144477 Eh
Thermal correction to Gibbs Free Energy 0.097539 Eh
Sum of electronic and zero-point Energies -422.061485 Eh
Sum of electronic and thermal Energies -422.051801 Eh
Sum of electronic and thermal Enthalpies -422.050857 Eh
Sum of electronic and thermal Free Energies -422.097795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3479 -6.3991 0.9699 6.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8974 -89.3700 -51.8672 3.2884 2.0159 5.7596

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