GENERAL INFO

Title: 000221636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3
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: -617.928482492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5137 0.8363 -1.9250 3.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4643 -80.3507 -81.6808 2.0156 -1.9511 3.0433

JOB |

Energies

Energy Value Units
SCF Done: -617.928474716 Eh
Zero-point correction 0.286097 Eh
Thermal correction to Energy 0.302983 Eh
Thermal correction to Enthalpy 0.303927 Eh
Thermal correction to Gibbs Free Energy 0.238524 Eh
Sum of electronic and zero-point Energies -617.642378 Eh
Sum of electronic and thermal Energies -617.625491 Eh
Sum of electronic and thermal Enthalpies -617.624547 Eh
Sum of electronic and thermal Free Energies -617.689951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4559 0.3722 2.1334 3.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8216 -77.9008 -82.7927 2.1840 -1.6654 -0.7596

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