GENERAL INFO

Title: 000091145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -616.706450278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4979 -3.5983 -1.0507 3.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1870 -86.1735 -81.0793 4.9260 4.1413 -1.5394

JOB |

Energies

Energy Value Units
SCF Done: -616.706441681 Eh
Zero-point correction 0.263422 Eh
Thermal correction to Energy 0.279214 Eh
Thermal correction to Enthalpy 0.280158 Eh
Thermal correction to Gibbs Free Energy 0.219715 Eh
Sum of electronic and zero-point Energies -616.443020 Eh
Sum of electronic and thermal Energies -616.427228 Eh
Sum of electronic and thermal Enthalpies -616.426284 Eh
Sum of electronic and thermal Free Energies -616.486726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1655 3.7333 0.5790 3.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8935 -88.3573 -81.2134 4.0638 -0.2252 -1.1027

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