GENERAL INFO

Title: /mechanism 1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330497
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: -807.447188939 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.447188939 Eh

Energy Value Units
HF -807.4471889 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.447188939 Eh
Zero-point correction 0.282324 Eh
Thermal correction to Energy 0.298249 Eh
Thermal correction to Enthalpy 0.299193 Eh
Thermal correction to Gibbs Free Energy 0.236200 Eh
Sum of electronic and zero-point Energies -807.164865 Eh
Sum of electronic and thermal Energies -807.148940 Eh
Sum of electronic and thermal Enthalpies -807.147996 Eh
Sum of electronic and thermal Free Energies -807.210988 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7411 -0.1414 0.2092 10.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3095 -120.7037 -121.6268 -8.1302 -6.7683 -0.1465

JOB |

Energies

Energy Value Units
SCF Done: -807.447188939 Eh

Energy Value Units
HF -807.4471889 Eh

Spin

S^2

S**2 before annihilation = 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -807.447188939 Eh

Energy Value Units
HF -807.4471889 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Report data Creative Commons License
This HTML file Creative Commons License