GENERAL INFO

Title: THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C4H8O
Calculation type: Geometry optimization Minimum
Method(s): RB97D - 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 UFF
Solvent Heptane
Eps= 1.911300
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -232.278247223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0971 1.5830 0.0000 1.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5294 -26.7562 -30.3519 -7.5820 0.0629 -0.0908

JOB |

Energies

Energy Value Units
SCF Done: -232.278247223 Eh
Zero-point correction 0.113645 Eh
Thermal correction to Energy 0.117292 Eh
Thermal correction to Enthalpy 0.118236 Eh
Thermal correction to Gibbs Free Energy 0.086933 Eh
Sum of electronic and zero-point Energies -232.164602 Eh
Sum of electronic and thermal Energies -232.160955 Eh
Sum of electronic and thermal Enthalpies -232.160011 Eh
Sum of electronic and thermal Free Energies -232.191314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0971 1.5830 0.0000 1.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5294 -26.7562 -30.3519 -7.5820 0.0629 -0.0908

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