GENERAL INFO

Title: 000242023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146492
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: -578.643499948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3001 -0.9247 2.3279 2.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9005 -78.3733 -73.6311 -0.1807 2.4093 4.2513

JOB |

Energies

Energy Value Units
SCF Done: -578.643485444 Eh
Zero-point correction 0.257107 Eh
Thermal correction to Energy 0.273135 Eh
Thermal correction to Enthalpy 0.274079 Eh
Thermal correction to Gibbs Free Energy 0.210544 Eh
Sum of electronic and zero-point Energies -578.386379 Eh
Sum of electronic and thermal Energies -578.370351 Eh
Sum of electronic and thermal Enthalpies -578.369407 Eh
Sum of electronic and thermal Free Energies -578.432941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2081 -1.6492 -1.8979 2.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2063 -70.2821 -81.2053 -2.5685 -1.0305 -0.2432

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