GENERAL INFO

Title: /mechanism 1a-H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330473
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C19H16O
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -808.002535002 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -808.002535002 Eh

Energy Value Units
HF -808.002535 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -808.002535002 Eh
Zero-point correction 0.298030 Eh
Thermal correction to Energy 0.313787 Eh
Thermal correction to Enthalpy 0.314731 Eh
Thermal correction to Gibbs Free Energy 0.253228 Eh
Sum of electronic and zero-point Energies -807.704505 Eh
Sum of electronic and thermal Energies -807.688748 Eh
Sum of electronic and thermal Enthalpies -807.687804 Eh
Sum of electronic and thermal Free Energies -807.749307 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3120 0.6619 1.2234 1.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2535 -113.1427 -113.2911 -4.5447 3.8291 3.9524

JOB |

Energies

Energy Value Units
SCF Done: -808.002535002 Eh

Energy Value Units
HF -808.002535 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -808.002535002 Eh

Energy Value Units
HF -808.002535 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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