GENERAL INFO

Title: /mechanism ts-78
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330475
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: -807.393874683 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.393874683 Eh

Energy Value Units
HF -807.3938747 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.393874683 Eh
Zero-point correction 0.280514 Eh
Thermal correction to Energy 0.295523 Eh
Thermal correction to Enthalpy 0.296467 Eh
Thermal correction to Gibbs Free Energy 0.237752 Eh
Sum of electronic and zero-point Energies -807.113361 Eh
Sum of electronic and thermal Energies -807.098352 Eh
Sum of electronic and thermal Enthalpies -807.097408 Eh
Sum of electronic and thermal Free Energies -807.156123 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4611 -0.8478 1.1760 2.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9496 -131.8896 -123.7960 -1.4157 4.3213 0.6671

JOB |

Energies

Energy Value Units
SCF Done: -807.393874683 Eh

Energy Value Units
HF -807.3938747 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.393874683 Eh

Energy Value Units
HF -807.3938747 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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