GENERAL INFO

Title: acetone
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256548
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C3H6O
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -192.945304188 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -192.945304188 Eh
Zero-point correction 0.083371 Eh
Thermal correction to Energy 0.088708 Eh
Thermal correction to Enthalpy 0.089652 Eh
Thermal correction to Gibbs Free Energy 0.055422 Eh
Sum of electronic and zero-point Energies -192.861933 Eh
Sum of electronic and thermal Energies -192.856597 Eh
Sum of electronic and thermal Enthalpies -192.855652 Eh
Sum of electronic and thermal Free Energies -192.889882 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -192.945304188 Eh

Energy Value Units
HF -192.9453042 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -192.945304188 Eh

Energy Value Units
HF -192.9453042 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2180 -0.0000 3.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4394 -28.2655 -23.8150 -0.0000 -0.1052 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -192.945304188 Eh

Energy Value Units
HF -192.9453042 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.2180 -0.0000 3.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4394 -28.2655 -23.8150 -0.0000 -0.1052 0.0000

Report data Creative Commons License
This HTML file Creative Commons License