GENERAL INFO

Title: /regioselectivity/7 cInt_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330539
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: -960.945486744 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.945486744 Eh

Energy Value Units
HF -960.9454867 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.945486744 Eh
Zero-point correction 0.332414 Eh
Thermal correction to Energy 0.349738 Eh
Thermal correction to Enthalpy 0.350683 Eh
Thermal correction to Gibbs Free Energy 0.286415 Eh
Sum of electronic and zero-point Energies -960.613073 Eh
Sum of electronic and thermal Energies -960.595748 Eh
Sum of electronic and thermal Enthalpies -960.594804 Eh
Sum of electronic and thermal Free Energies -960.659071 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8288 0.9279 0.7244 7.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6165 -145.3658 -148.4671 -12.3187 -4.8228 -1.4012

JOB |

Energies

Energy Value Units
SCF Done: -960.945486744 Eh

Energy Value Units
HF -960.9454867 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.945486744 Eh

Energy Value Units
HF -960.9454867 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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