GENERAL INFO

Title: 000225391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134666
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: -734.477720107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8793 2.6414 2.0991 3.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6259 -105.3489 -98.0049 -4.5386 -0.9727 -2.9505

JOB |

Energies

Energy Value Units
SCF Done: -734.477723349 Eh
Zero-point correction 0.351735 Eh
Thermal correction to Energy 0.369101 Eh
Thermal correction to Enthalpy 0.370045 Eh
Thermal correction to Gibbs Free Energy 0.307770 Eh
Sum of electronic and zero-point Energies -734.125988 Eh
Sum of electronic and thermal Energies -734.108622 Eh
Sum of electronic and thermal Enthalpies -734.107678 Eh
Sum of electronic and thermal Free Energies -734.169953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9275 2.5919 -2.1171 3.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3398 -105.5489 -98.0303 4.3695 -1.0520 3.1160

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