GENERAL INFO

Title: 000229380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O3
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: -695.241842454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5069 -0.1705 3.7086 3.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5019 -89.9744 -102.3106 0.3979 8.0030 2.8721

JOB |

Energies

Energy Value Units
SCF Done: -695.241844299 Eh
Zero-point correction 0.322747 Eh
Thermal correction to Energy 0.340421 Eh
Thermal correction to Enthalpy 0.341365 Eh
Thermal correction to Gibbs Free Energy 0.273254 Eh
Sum of electronic and zero-point Energies -694.919097 Eh
Sum of electronic and thermal Energies -694.901423 Eh
Sum of electronic and thermal Enthalpies -694.900479 Eh
Sum of electronic and thermal Free Energies -694.968590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3371 3.6876 0.5712 3.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2601 -99.6871 -90.6424 9.0276 0.7918 -3.6768

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