GENERAL INFO

Title: /regioselectivity/1 TScyc_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330573
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: -960.911029411 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.911029411 Eh

Energy Value Units
HF -960.9110294 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.911029411 Eh
Zero-point correction 0.329864 Eh
Thermal correction to Energy 0.347312 Eh
Thermal correction to Enthalpy 0.348256 Eh
Thermal correction to Gibbs Free Energy 0.283734 Eh
Sum of electronic and zero-point Energies -960.581166 Eh
Sum of electronic and thermal Energies -960.563718 Eh
Sum of electronic and thermal Enthalpies -960.562773 Eh
Sum of electronic and thermal Free Energies -960.627296 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5406 -0.4440 -0.6269 5.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2981 -146.6467 -151.0175 -0.5890 -7.3847 -1.3999

JOB |

Energies

Energy Value Units
SCF Done: -960.911029411 Eh

Energy Value Units
HF -960.9110294 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.911029411 Eh

Energy Value Units
HF -960.9110294 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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