GENERAL INFO

Title: /regioselectivity/9 TScyc_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330520
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C31H21O
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

JOB |

Energies

Energy Value Units
SCF Done: -1267.87813118 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1267.87813118 Eh

Energy Value Units
HF -1267.8781312 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1267.87813118 Eh
Zero-point correction 0.424950 Eh
Thermal correction to Energy 0.447644 Eh
Thermal correction to Enthalpy 0.448589 Eh
Thermal correction to Gibbs Free Energy 0.373177 Eh
Sum of electronic and zero-point Energies -1267.453181 Eh
Sum of electronic and thermal Energies -1267.430487 Eh
Sum of electronic and thermal Enthalpies -1267.429543 Eh
Sum of electronic and thermal Free Energies -1267.504954 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1267.87813118 Eh

Energy Value Units
HF -1267.8781312 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1267.87813118 Eh

Energy Value Units
HF -1267.8781312 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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