GENERAL INFO

Title: /regioselectivity/9 reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330523
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: -1267.88752074 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1267.88752074 Eh

Energy Value Units
HF -1267.8875207 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1267.88752074 Eh
Zero-point correction 0.424990 Eh
Thermal correction to Energy 0.448875 Eh
Thermal correction to Enthalpy 0.449819 Eh
Thermal correction to Gibbs Free Energy 0.369149 Eh
Sum of electronic and zero-point Energies -1267.462531 Eh
Sum of electronic and thermal Energies -1267.438646 Eh
Sum of electronic and thermal Enthalpies -1267.437702 Eh
Sum of electronic and thermal Free Energies -1267.518372 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0017 5.9344 -1.4055 16.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7580 -202.3684 -184.3372 36.1833 -3.9644 6.0731

JOB |

Energies

Energy Value Units
SCF Done: -1267.88752074 Eh

Energy Value Units
HF -1267.8875207 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1267.88752074 Eh

Energy Value Units
HF -1267.8875207 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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