GENERAL INFO

Title: /regioselectivity/9 cInt_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330528
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C31H21O
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

JOB |

Energies

Energy Value Units
SCF Done: -1267.92016307 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1267.92016307 Eh

Energy Value Units
HF -1267.9201631 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1267.92016307 Eh
Zero-point correction 0.428478 Eh
Thermal correction to Energy 0.450972 Eh
Thermal correction to Enthalpy 0.451916 Eh
Thermal correction to Gibbs Free Energy 0.376393 Eh
Sum of electronic and zero-point Energies -1267.491685 Eh
Sum of electronic and thermal Energies -1267.469191 Eh
Sum of electronic and thermal Enthalpies -1267.468247 Eh
Sum of electronic and thermal Free Energies -1267.543770 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8398 -3.4430 0.8902 5.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3771 -204.2345 -198.6644 1.4923 0.4780 -1.0553

JOB |

Energies

Energy Value Units
SCF Done: -1267.92016307 Eh

Energy Value Units
HF -1267.9201631 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1267.92016307 Eh

Energy Value Units
HF -1267.9201631 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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