GENERAL INFO

Title: 000013541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 O 2
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: -740.220592141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8347 -1.1443 -2.7100 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4287 -112.1848 -111.4980 4.2157 3.1304 -8.6548

JOB |

Energies

Energy Value Units
SCF Done: -740.220584293 Eh
Zero-point correction 0.444888 Eh
Thermal correction to Energy 0.467990 Eh
Thermal correction to Enthalpy 0.468934 Eh
Thermal correction to Gibbs Free Energy 0.388051 Eh
Sum of electronic and zero-point Energies -739.775697 Eh
Sum of electronic and thermal Energies -739.752595 Eh
Sum of electronic and thermal Enthalpies -739.751650 Eh
Sum of electronic and thermal Free Energies -739.832533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7908 -1.1173 -2.7344 3.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2203 -111.9835 -111.5619 4.0955 3.0093 -8.5908

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