GENERAL INFO

Title: /mechanism ts-45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330485
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: -807.434873213 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.434873213 Eh

Energy Value Units
HF -807.4348732 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.434873213 Eh
Zero-point correction 0.282770 Eh
Thermal correction to Energy 0.297580 Eh
Thermal correction to Enthalpy 0.298524 Eh
Thermal correction to Gibbs Free Energy 0.240311 Eh
Sum of electronic and zero-point Energies -807.152103 Eh
Sum of electronic and thermal Energies -807.137293 Eh
Sum of electronic and thermal Enthalpies -807.136349 Eh
Sum of electronic and thermal Free Energies -807.194563 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1078 -1.5129 -1.1362 4.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1767 -139.4561 -121.2245 -2.8296 1.0685 3.0511

JOB |

Energies

Energy Value Units
SCF Done: -807.434873213 Eh

Energy Value Units
HF -807.4348732 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.434873213 Eh

Energy Value Units
HF -807.4348732 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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