GENERAL INFO

Title: 000245606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152317
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: -695.250912583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1366 -0.2213 -1.6899 2.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6652 -86.5129 -105.4955 3.3596 -0.5122 2.8508

JOB |

Energies

Energy Value Units
SCF Done: -695.250870485 Eh
Zero-point correction 0.319747 Eh
Thermal correction to Energy 0.338816 Eh
Thermal correction to Enthalpy 0.339760 Eh
Thermal correction to Gibbs Free Energy 0.267704 Eh
Sum of electronic and zero-point Energies -694.931124 Eh
Sum of electronic and thermal Energies -694.912055 Eh
Sum of electronic and thermal Enthalpies -694.911111 Eh
Sum of electronic and thermal Free Energies -694.983166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1590 0.5176 -1.6081 2.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3876 -89.7771 -101.2617 4.5626 0.9025 7.9593

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