GENERAL INFO

Title: 000185878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -734.465083256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8251 -1.9104 -1.3603 2.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5740 -100.4121 -100.0378 22.8766 14.7990 -5.9119

JOB |

Energies

Energy Value Units
SCF Done: -734.465062344 Eh
Zero-point correction 0.350569 Eh
Thermal correction to Energy 0.369226 Eh
Thermal correction to Enthalpy 0.370170 Eh
Thermal correction to Gibbs Free Energy 0.299694 Eh
Sum of electronic and zero-point Energies -734.114493 Eh
Sum of electronic and thermal Energies -734.095836 Eh
Sum of electronic and thermal Enthalpies -734.094892 Eh
Sum of electronic and thermal Free Energies -734.165368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8293 -2.0632 1.1126 2.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7127 -101.8225 -98.5603 -24.5925 11.8654 5.6550

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