GENERAL INFO

Title: /regioselectivity/1a cInt_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330504
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C19H15O
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: -807.460491197 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.460491197 Eh

Energy Value Units
HF -807.4604912 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.460491197 Eh
Zero-point correction 0.284545 Eh
Thermal correction to Energy 0.299336 Eh
Thermal correction to Enthalpy 0.300280 Eh
Thermal correction to Gibbs Free Energy 0.241693 Eh
Sum of electronic and zero-point Energies -807.175947 Eh
Sum of electronic and thermal Energies -807.161155 Eh
Sum of electronic and thermal Enthalpies -807.160211 Eh
Sum of electronic and thermal Free Energies -807.218798 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2449 -4.4128 0.7376 6.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9562 -145.2910 -123.6351 -0.6617 0.0785 4.9923

JOB |

Energies

Energy Value Units
SCF Done: -807.460491197 Eh

Energy Value Units
HF -807.4604912 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.460491197 Eh

Energy Value Units
HF -807.4604912 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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