GENERAL INFO

Title: /mechanism THFLi
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kiriakidi, Sofia
Formula: C4H8LiO
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -239.673201695 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -239.673201695 Eh

Energy Value Units
HF -239.6732017 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -239.673201695 Eh
Zero-point correction 0.120847 Eh
Thermal correction to Energy 0.126795 Eh
Thermal correction to Enthalpy 0.127740 Eh
Thermal correction to Gibbs Free Energy 0.091437 Eh
Sum of electronic and zero-point Energies -239.552355 Eh
Sum of electronic and thermal Energies -239.546406 Eh
Sum of electronic and thermal Enthalpies -239.545462 Eh
Sum of electronic and thermal Free Energies -239.581765 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0095 -0.0429 2.8795 10.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
2.1011 -27.8923 -28.6213 0.1528 -8.8289 0.2875

JOB |

Energies

Energy Value Units
SCF Done: -239.673201695 Eh

Energy Value Units
HF -239.6732017 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -239.673201695 Eh

Energy Value Units
HF -239.6732017 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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