GENERAL INFO

Title: 000066995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 3
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: -579.860611526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3091 -1.3020 0.2199 1.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6485 -74.2455 -73.7536 -0.9798 0.5206 -3.3248

JOB |

Energies

Energy Value Units
SCF Done: -579.860558312 Eh
Zero-point correction 0.279850 Eh
Thermal correction to Energy 0.296192 Eh
Thermal correction to Enthalpy 0.297136 Eh
Thermal correction to Gibbs Free Energy 0.235348 Eh
Sum of electronic and zero-point Energies -579.580708 Eh
Sum of electronic and thermal Energies -579.564366 Eh
Sum of electronic and thermal Enthalpies -579.563422 Eh
Sum of electronic and thermal Free Energies -579.625211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3075 -1.2872 0.2954 1.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6209 -74.5578 -73.4817 -1.0975 0.4104 -3.2082

Report data Creative Commons License
This HTML file Creative Commons License