GENERAL INFO

Title: THF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Ortuño, Manuel
Formula: C4H8O
Calculation type: Single point TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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: -232.354886050 Eh
Zero-point correction 0.118138 Eh
Thermal correction to Energy 0.123028 Eh
Thermal correction to Enthalpy 0.123972 Eh
Thermal correction to Gibbs Free Energy 0.089838 Eh
Sum of electronic and zero-point Energies -232.236748 Eh
Sum of electronic and thermal Energies -232.231859 Eh
Sum of electronic and thermal Enthalpies -232.230914 Eh
Sum of electronic and thermal Free Energies -232.265048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.4864 0.0008 2.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3609 -35.3475 -30.7802 0.0012 -0.1879 -0.0011

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