GENERAL INFO

Title: small_basis_THF_THF_g
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Maseras, Feliu
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -232.459004827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3650 2.0113 -0.4388 2.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5871 -30.1442 -30.1874 3.3412 -1.7581 0.4248

JOB |

Energies

Energy Value Units
SCF Done: -232.459004827 Eh
Zero-point correction 0.117456 Eh
Thermal correction to Energy 0.122322 Eh
Thermal correction to Enthalpy 0.123266 Eh
Thermal correction to Gibbs Free Energy 0.089287 Eh
Sum of electronic and zero-point Energies -232.341549 Eh
Sum of electronic and thermal Energies -232.336683 Eh
Sum of electronic and thermal Enthalpies -232.335739 Eh
Sum of electronic and thermal Free Energies -232.369718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3650 2.0113 -0.4388 2.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5871 -30.1442 -30.1874 3.3412 -1.7581 0.4248

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