GENERAL INFO

Title: small_basis_THFrad_THF_rad_g
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
Formula: C4H7O
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -231.800743657 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8485 0.2678 -1.0359 2.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8631 -28.6665 -31.0778 0.4738 -2.4595 -0.9669

JOB |

Energies

Energy Value Units
SCF Done: -231.800743657 Eh
Zero-point correction 0.103599 Eh
Thermal correction to Energy 0.108380 Eh
Thermal correction to Enthalpy 0.109324 Eh
Thermal correction to Gibbs Free Energy 0.075476 Eh
Sum of electronic and zero-point Energies -231.697145 Eh
Sum of electronic and thermal Energies -231.692364 Eh
Sum of electronic and thermal Enthalpies -231.691420 Eh
Sum of electronic and thermal Free Energies -231.725267 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8485 0.2678 -1.0359 2.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8631 -28.6665 -31.0778 0.4738 -2.4595 -0.9669

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