GENERAL INFO

Title: /regioselectivity/1 cInt_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330575
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: -960.918414933 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.918414933 Eh

Energy Value Units
HF -960.9184149 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.918414933 Eh
Zero-point correction 0.331390 Eh
Thermal correction to Energy 0.348585 Eh
Thermal correction to Enthalpy 0.349529 Eh
Thermal correction to Gibbs Free Energy 0.287229 Eh
Sum of electronic and zero-point Energies -960.587025 Eh
Sum of electronic and thermal Energies -960.569830 Eh
Sum of electronic and thermal Enthalpies -960.568886 Eh
Sum of electronic and thermal Free Energies -960.631186 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7472 -3.8373 -1.3823 4.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8513 -158.4235 -152.2987 0.6445 -3.3208 -6.8866

JOB |

Energies

Energy Value Units
SCF Done: -960.918414933 Eh

Energy Value Units
HF -960.9184149 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -960.918414933 Eh

Energy Value Units
HF -960.9184149 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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