GENERAL INFO

Title: /regioselectivity/1 cInt_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330576
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: -960.947771320 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.947771320 Eh

Energy Value Units
HF -960.9477713 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.947771320 Eh
Zero-point correction 0.332703 Eh
Thermal correction to Energy 0.350029 Eh
Thermal correction to Enthalpy 0.350973 Eh
Thermal correction to Gibbs Free Energy 0.286613 Eh
Sum of electronic and zero-point Energies -960.615068 Eh
Sum of electronic and thermal Energies -960.597743 Eh
Sum of electronic and thermal Enthalpies -960.596799 Eh
Sum of electronic and thermal Free Energies -960.661159 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1215 -0.4588 0.2574 7.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0575 -158.1840 -149.6573 -10.9113 -2.8205 -3.0923

JOB |

Energies

Energy Value Units
SCF Done: -960.947771320 Eh

Energy Value Units
HF -960.9477713 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.947771320 Eh

Energy Value Units
HF -960.9477713 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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