GENERAL INFO

Title: /mechanism ts-12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330495
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: -807.422910507 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.422910507 Eh

Energy Value Units
HF -807.4229105 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.422910507 Eh
Zero-point correction 0.281214 Eh
Thermal correction to Energy 0.296441 Eh
Thermal correction to Enthalpy 0.297385 Eh
Thermal correction to Gibbs Free Energy 0.237575 Eh
Sum of electronic and zero-point Energies -807.141696 Eh
Sum of electronic and thermal Energies -807.126470 Eh
Sum of electronic and thermal Enthalpies -807.125526 Eh
Sum of electronic and thermal Free Energies -807.185336 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3553 -1.5797 1.0980 3.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8326 -132.1917 -120.7453 -9.3508 3.8348 -1.3017

JOB |

Energies

Energy Value Units
SCF Done: -807.422910507 Eh

Energy Value Units
HF -807.4229105 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.422910507 Eh

Energy Value Units
HF -807.4229105 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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