GENERAL INFO

Title: /mechanism ts-34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330489
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: -807.390378523 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.390378523 Eh

Energy Value Units
HF -807.3903785 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.390378523 Eh
Zero-point correction 0.279667 Eh
Thermal correction to Energy 0.294020 Eh
Thermal correction to Enthalpy 0.294964 Eh
Thermal correction to Gibbs Free Energy 0.237492 Eh
Sum of electronic and zero-point Energies -807.110711 Eh
Sum of electronic and thermal Energies -807.096358 Eh
Sum of electronic and thermal Enthalpies -807.095414 Eh
Sum of electronic and thermal Free Energies -807.152887 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0674 -6.0161 -1.5177 6.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4269 -144.0669 -121.8198 -0.8392 -1.2645 -2.3487

JOB |

Energies

Energy Value Units
SCF Done: -807.390378523 Eh

Energy Value Units
HF -807.3903785 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.390378523 Eh

Energy Value Units
HF -807.3903785 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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