GENERAL INFO

Title: pinacol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256553
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H14O2
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
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: -387.095915925 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -387.095915925 Eh
Zero-point correction 0.195616 Eh
Thermal correction to Energy 0.206086 Eh
Thermal correction to Enthalpy 0.207031 Eh
Thermal correction to Gibbs Free Energy 0.161843 Eh
Sum of electronic and zero-point Energies -386.900300 Eh
Sum of electronic and thermal Energies -386.889829 Eh
Sum of electronic and thermal Enthalpies -386.888885 Eh
Sum of electronic and thermal Free Energies -386.934073 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -387.095915925 Eh

Energy Value Units
HF -387.0959159 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -387.095915925 Eh

Energy Value Units
HF -387.0959159 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0006 1.6819 1.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9748 -53.1604 -53.4762 1.0063 -0.0016 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -387.095915925 Eh

Energy Value Units
HF -387.0959159 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0006 1.6819 1.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9748 -53.1604 -53.4762 1.0063 -0.0016 -0.0000

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