GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/Adducts A_W_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C7H8O2
Calculation type: Geometry optimization Minimum
Method(s): RM062X - 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: -422.002807824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2626 -5.6963 1.1208 5.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2714 -83.3124 -52.1311 2.9793 2.2961 7.0350

JOB |

Energies

Energy Value Units
SCF Done: -422.002807824 Eh
Zero-point correction 0.134851 Eh
Thermal correction to Energy 0.144649 Eh
Thermal correction to Enthalpy 0.145593 Eh
Thermal correction to Gibbs Free Energy 0.098411 Eh
Sum of electronic and zero-point Energies -421.867957 Eh
Sum of electronic and thermal Energies -421.858159 Eh
Sum of electronic and thermal Enthalpies -421.857215 Eh
Sum of electronic and thermal Free Energies -421.904397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2626 -5.6963 1.1208 5.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2714 -83.3124 -52.1311 2.9793 2.2961 7.0350

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