GENERAL INFO

Title: TOL_THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C4H8O
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -232.473791462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2904 1.8623 0.0000 2.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8443 -32.0818 -30.9731 2.5996 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.473791462 Eh
Zero-point correction 0.116211 Eh
Thermal correction to Energy 0.119794 Eh
Thermal correction to Enthalpy 0.120738 Eh
Thermal correction to Gibbs Free Energy 0.089526 Eh
Sum of electronic and zero-point Energies -232.357581 Eh
Sum of electronic and thermal Energies -232.353997 Eh
Sum of electronic and thermal Enthalpies -232.353053 Eh
Sum of electronic and thermal Free Energies -232.384265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2904 1.8623 0.0000 2.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8443 -32.0818 -30.9731 2.5996 0.0000 0.0000

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