GENERAL INFO

Title: /Extra_Calculations/O_Al_BondAnalysis/THF/THF THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8206
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 8 O 1
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - 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 Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -232.445189330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9576 -1.1193 1.6515 2.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3839 -51.5311 -18.9053 6.6703 9.0438 12.4305

JOB |

Energies

Energy Value Units
SCF Done: -232.445189330 Eh
Zero-point correction 0.117422 Eh
Thermal correction to Energy 0.122268 Eh
Thermal correction to Enthalpy 0.123212 Eh
Thermal correction to Gibbs Free Energy 0.089361 Eh
Sum of electronic and zero-point Energies -232.327767 Eh
Sum of electronic and thermal Energies -232.322921 Eh
Sum of electronic and thermal Enthalpies -232.321977 Eh
Sum of electronic and thermal Free Energies -232.355828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9576 -1.1193 1.6515 2.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3839 -51.5311 -18.9053 6.6703 9.0438 12.4305

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