GENERAL INFO

Title: /mechanism 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330483
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: -807.470474714 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.470474714 Eh

Energy Value Units
HF -807.4704747 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.470474714 Eh
Zero-point correction 0.283582 Eh
Thermal correction to Energy 0.299419 Eh
Thermal correction to Enthalpy 0.300364 Eh
Thermal correction to Gibbs Free Energy 0.238283 Eh
Sum of electronic and zero-point Energies -807.186893 Eh
Sum of electronic and thermal Energies -807.171055 Eh
Sum of electronic and thermal Enthalpies -807.170111 Eh
Sum of electronic and thermal Free Energies -807.232192 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7851 4.6650 5.0170 11.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2187 -118.4614 -134.2208 11.5040 8.3519 -6.3970

JOB |

Energies

Energy Value Units
SCF Done: -807.470474714 Eh

Energy Value Units
HF -807.4704747 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.470474714 Eh

Energy Value Units
HF -807.4704747 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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