GENERAL INFO

Title: /mechanism 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330477
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: -807.469443477 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.469443477 Eh

Energy Value Units
HF -807.4694435 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.469443477 Eh
Zero-point correction 0.284511 Eh
Thermal correction to Energy 0.299623 Eh
Thermal correction to Enthalpy 0.300567 Eh
Thermal correction to Gibbs Free Energy 0.241304 Eh
Sum of electronic and zero-point Energies -807.184932 Eh
Sum of electronic and thermal Energies -807.169820 Eh
Sum of electronic and thermal Enthalpies -807.168876 Eh
Sum of electronic and thermal Free Energies -807.228139 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8555 4.8565 1.4763 8.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7092 -132.6109 -118.4239 -10.5931 0.5744 -2.8810

JOB |

Energies

Energy Value Units
SCF Done: -807.469443477 Eh

Energy Value Units
HF -807.4694435 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.469443477 Eh

Energy Value Units
HF -807.4694435 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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