GENERAL INFO

Title: 000080016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -578.689153988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5967 0.3195 0.1452 0.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4829 -82.4235 -72.8468 15.2944 -1.5755 -1.0824

JOB |

Energies

Energy Value Units
SCF Done: -578.689202544 Eh
Zero-point correction 0.257827 Eh
Thermal correction to Energy 0.273376 Eh
Thermal correction to Enthalpy 0.274320 Eh
Thermal correction to Gibbs Free Energy 0.213116 Eh
Sum of electronic and zero-point Energies -578.431375 Eh
Sum of electronic and thermal Energies -578.415827 Eh
Sum of electronic and thermal Enthalpies -578.414883 Eh
Sum of electronic and thermal Free Energies -578.476087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6016 0.3376 0.0524 0.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7010 -82.6266 -73.4660 13.7337 -6.1955 2.4505

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