GENERAL INFO

Title: /mechanism THF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330470
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C4H8O
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -232.196428095 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.196428095 Eh

Energy Value Units
HF -232.1964281 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.196428095 Eh
Zero-point correction 0.117849 Eh
Thermal correction to Energy 0.122670 Eh
Thermal correction to Enthalpy 0.123614 Eh
Thermal correction to Gibbs Free Energy 0.089833 Eh
Sum of electronic and zero-point Energies -232.078579 Eh
Sum of electronic and thermal Energies -232.073758 Eh
Sum of electronic and thermal Enthalpies -232.072814 Eh
Sum of electronic and thermal Free Energies -232.106595 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1027 0.0000 2.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9124 -34.8992 -30.6674 0.0000 0.1387 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.196428095 Eh

Energy Value Units
HF -232.1964281 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.196428095 Eh

Energy Value Units
HF -232.1964281 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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