GENERAL INFO

Title: 000277083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -427.164575013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6831 0.0819 -0.6037 1.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4650 -59.2091 -60.6688 0.2445 2.6500 1.6328

JOB |

Energies

Energy Value Units
SCF Done: -427.164581373 Eh
Zero-point correction 0.232018 Eh
Thermal correction to Energy 0.242412 Eh
Thermal correction to Enthalpy 0.243356 Eh
Thermal correction to Gibbs Free Energy 0.196986 Eh
Sum of electronic and zero-point Energies -426.932563 Eh
Sum of electronic and thermal Energies -426.922170 Eh
Sum of electronic and thermal Enthalpies -426.921225 Eh
Sum of electronic and thermal Free Energies -426.967595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6988 0.0808 0.5578 1.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2938 -59.2350 -60.4578 -0.2646 2.1279 -1.6313

Report data Creative Commons License
This HTML file Creative Commons License