GENERAL INFO

Title: /regioselectivity/7 TScyc_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330536
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C23H17O
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: -960.919962150 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.919962150 Eh

Energy Value Units
HF -960.9199622 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.919962150 Eh
Zero-point correction 0.329623 Eh
Thermal correction to Energy 0.347029 Eh
Thermal correction to Enthalpy 0.347973 Eh
Thermal correction to Gibbs Free Energy 0.284186 Eh
Sum of electronic and zero-point Energies -960.590340 Eh
Sum of electronic and thermal Energies -960.572933 Eh
Sum of electronic and thermal Enthalpies -960.571989 Eh
Sum of electronic and thermal Free Energies -960.635776 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -960.919962150 Eh

Energy Value Units
HF -960.9199621 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.919962150 Eh

Energy Value Units
HF -960.9199621 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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