GENERAL INFO

Title: 000031469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -696.400262444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3702 1.7810 -1.9203 3.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3662 -92.1776 -96.0731 2.9388 -2.4343 -3.4069

JOB |

Energies

Energy Value Units
SCF Done: -696.400274988 Eh
Zero-point correction 0.343911 Eh
Thermal correction to Energy 0.362092 Eh
Thermal correction to Enthalpy 0.363037 Eh
Thermal correction to Gibbs Free Energy 0.296841 Eh
Sum of electronic and zero-point Energies -696.056364 Eh
Sum of electronic and thermal Energies -696.038183 Eh
Sum of electronic and thermal Enthalpies -696.037238 Eh
Sum of electronic and thermal Free Energies -696.103434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4269 -1.7955 1.8343 3.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3626 -92.0093 -96.3238 -2.8493 2.3009 -3.2099

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