GENERAL INFO

Title: 000225392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134674
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: -734.483843768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5037 2.0281 0.1196 2.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0305 -99.6042 -96.9270 -5.8568 -6.6762 -2.3079

JOB |

Energies

Energy Value Units
SCF Done: -734.483780054 Eh
Zero-point correction 0.352913 Eh
Thermal correction to Energy 0.370190 Eh
Thermal correction to Enthalpy 0.371134 Eh
Thermal correction to Gibbs Free Energy 0.307626 Eh
Sum of electronic and zero-point Energies -734.130867 Eh
Sum of electronic and thermal Energies -734.113591 Eh
Sum of electronic and thermal Enthalpies -734.112646 Eh
Sum of electronic and thermal Free Energies -734.176154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4116 2.0438 0.1865 2.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5306 -100.0325 -97.1433 -5.7902 -6.7839 -2.7889

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