GENERAL INFO

Title: 000010105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -617.915976034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2621 0.6177 -0.7228 1.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1093 -79.3125 -81.4394 3.6438 -8.9430 0.1937

JOB |

Energies

Energy Value Units
SCF Done: -617.916023862 Eh
Zero-point correction 0.288243 Eh
Thermal correction to Energy 0.303458 Eh
Thermal correction to Enthalpy 0.304402 Eh
Thermal correction to Gibbs Free Energy 0.247481 Eh
Sum of electronic and zero-point Energies -617.627781 Eh
Sum of electronic and thermal Energies -617.612566 Eh
Sum of electronic and thermal Enthalpies -617.611622 Eh
Sum of electronic and thermal Free Energies -617.668543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1999 -0.6810 0.7705 1.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3834 -79.9626 -81.4828 -3.8630 9.1341 0.9164

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