GENERAL INFO

Title: /regioselectivity/1a wit
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330500
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: -807.477459975 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.477459975 Eh

Energy Value Units
HF -807.47746 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.477459975 Eh
Zero-point correction 0.284169 Eh
Thermal correction to Energy 0.299562 Eh
Thermal correction to Enthalpy 0.300506 Eh
Thermal correction to Gibbs Free Energy 0.240227 Eh
Sum of electronic and zero-point Energies -807.193291 Eh
Sum of electronic and thermal Energies -807.177898 Eh
Sum of electronic and thermal Enthalpies -807.176954 Eh
Sum of electronic and thermal Free Energies -807.237233 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3116 -2.7879 -7.6085 10.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0933 -124.1492 -136.3270 3.0983 -9.7385 -5.1462

JOB |

Energies

Energy Value Units
SCF Done: -807.477459975 Eh

Energy Value Units
HF -807.47746 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.477459975 Eh

Energy Value Units
HF -807.47746 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Report data Creative Commons License
This HTML file Creative Commons License