GENERAL INFO

Title: /regioselectivity/1a TScyc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330507
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C19H15O
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: -807.432791427 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.432791427 Eh

Energy Value Units
HF -807.4327914 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.432791427 Eh
Zero-point correction 0.282243 Eh
Thermal correction to Energy 0.297008 Eh
Thermal correction to Enthalpy 0.297952 Eh
Thermal correction to Gibbs Free Energy 0.239878 Eh
Sum of electronic and zero-point Energies -807.150549 Eh
Sum of electronic and thermal Energies -807.135783 Eh
Sum of electronic and thermal Enthalpies -807.134839 Eh
Sum of electronic and thermal Free Energies -807.192913 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4496 0.1272 0.0351 3.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3620 -131.3175 -126.2319 -6.3788 2.6886 5.3747

JOB |

Energies

Energy Value Units
SCF Done: -807.432791427 Eh

Energy Value Units
HF -807.4327914 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.432791427 Eh

Energy Value Units
HF -807.4327914 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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