GENERAL INFO

Title: /regioselectivity/1 wit
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330566
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: -960.958662397 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.958662397 Eh

Energy Value Units
HF -960.9586624 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.958662397 Eh
Zero-point correction 0.331846 Eh
Thermal correction to Energy 0.349798 Eh
Thermal correction to Enthalpy 0.350742 Eh
Thermal correction to Gibbs Free Energy 0.284752 Eh
Sum of electronic and zero-point Energies -960.626816 Eh
Sum of electronic and thermal Energies -960.608865 Eh
Sum of electronic and thermal Enthalpies -960.607920 Eh
Sum of electronic and thermal Free Energies -960.673911 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6849 2.6414 -6.3126 8.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1774 -148.8702 -150.0998 8.2359 -1.9653 2.0280

JOB |

Energies

Energy Value Units
SCF Done: -960.958662397 Eh

Energy Value Units
HF -960.9586624 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.958662397 Eh

Energy Value Units
HF -960.9586624 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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