GENERAL INFO

Title: 000075453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49080
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: -696.432297050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1964 -0.2186 2.2492 2.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3037 -92.6661 -92.8793 -0.1010 0.7865 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -696.432295827 Eh
Zero-point correction 0.344094 Eh
Thermal correction to Energy 0.362322 Eh
Thermal correction to Enthalpy 0.363266 Eh
Thermal correction to Gibbs Free Energy 0.296774 Eh
Sum of electronic and zero-point Energies -696.088202 Eh
Sum of electronic and thermal Energies -696.069974 Eh
Sum of electronic and thermal Enthalpies -696.069030 Eh
Sum of electronic and thermal Free Energies -696.135522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1916 0.2211 2.2493 2.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3074 -92.6777 -92.7762 -0.1062 -0.8188 -0.8005

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