GENERAL INFO

Title: /regioselectivity/7 wit
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330530
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: -960.954352783 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.954352783 Eh

Energy Value Units
HF -960.9543528 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.954352783 Eh
Zero-point correction 0.331580 Eh
Thermal correction to Energy 0.349530 Eh
Thermal correction to Enthalpy 0.350474 Eh
Thermal correction to Gibbs Free Energy 0.283959 Eh
Sum of electronic and zero-point Energies -960.622772 Eh
Sum of electronic and thermal Energies -960.604823 Eh
Sum of electronic and thermal Enthalpies -960.603879 Eh
Sum of electronic and thermal Free Energies -960.670394 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9370 0.9238 -6.6728 7.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7919 -139.6473 -162.2897 4.6193 -8.0868 3.3096

JOB |

Energies

Energy Value Units
SCF Done: -960.954352783 Eh

Energy Value Units
HF -960.9543528 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.954352783 Eh

Energy Value Units
HF -960.9543528 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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