GENERAL INFO

Title: 000291112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O3
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: -734.427555125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1053 1.1405 -2.1717 2.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5452 -99.0382 -102.2689 2.8453 -1.5339 -0.6914

JOB |

Energies

Energy Value Units
SCF Done: -734.427465949 Eh
Zero-point correction 0.349456 Eh
Thermal correction to Energy 0.367855 Eh
Thermal correction to Enthalpy 0.368799 Eh
Thermal correction to Gibbs Free Energy 0.302498 Eh
Sum of electronic and zero-point Energies -734.078010 Eh
Sum of electronic and thermal Energies -734.059611 Eh
Sum of electronic and thermal Enthalpies -734.058667 Eh
Sum of electronic and thermal Free Energies -734.124968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1036 2.1542 1.1740 2.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7962 -99.0034 -102.2458 -3.4416 1.1815 -1.6945

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