GENERAL INFO

Title: 000246065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3
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: -578.646516457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4523 -0.7328 -3.2745 3.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7502 -76.9323 -75.2213 0.8849 5.3858 0.8108

JOB |

Energies

Energy Value Units
SCF Done: -578.646457520 Eh
Zero-point correction 0.260132 Eh
Thermal correction to Energy 0.273212 Eh
Thermal correction to Enthalpy 0.274156 Eh
Thermal correction to Gibbs Free Energy 0.221036 Eh
Sum of electronic and zero-point Energies -578.386325 Eh
Sum of electronic and thermal Energies -578.373246 Eh
Sum of electronic and thermal Enthalpies -578.372302 Eh
Sum of electronic and thermal Free Energies -578.425421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4100 0.0036 -3.3736 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5645 -77.1972 -74.8935 0.0274 -5.1895 0.0050

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