GENERAL INFO

Title: 000228754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142123
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: -617.931101367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2740 0.3312 0.0405 1.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1772 -79.8177 -85.6189 3.1863 -6.8751 2.8796

JOB |

Energies

Energy Value Units
SCF Done: -617.931043125 Eh
Zero-point correction 0.286359 Eh
Thermal correction to Energy 0.303359 Eh
Thermal correction to Enthalpy 0.304304 Eh
Thermal correction to Gibbs Free Energy 0.237886 Eh
Sum of electronic and zero-point Energies -617.644685 Eh
Sum of electronic and thermal Energies -617.627684 Eh
Sum of electronic and thermal Enthalpies -617.626740 Eh
Sum of electronic and thermal Free Energies -617.693157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2668 0.2738 -0.2322 1.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3679 -80.0492 -85.3616 -3.3946 -6.8911 -3.1328

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