GENERAL INFO

Title: 000038049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25146
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: -740.216914676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1140 -2.4981 -0.2526 3.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6793 -111.0362 -109.1966 22.9570 4.3415 0.1564

JOB |

Energies

Energy Value Units
SCF Done: -740.216908955 Eh
Zero-point correction 0.445240 Eh
Thermal correction to Energy 0.468393 Eh
Thermal correction to Enthalpy 0.469337 Eh
Thermal correction to Gibbs Free Energy 0.388035 Eh
Sum of electronic and zero-point Energies -739.771669 Eh
Sum of electronic and thermal Energies -739.748516 Eh
Sum of electronic and thermal Enthalpies -739.747572 Eh
Sum of electronic and thermal Free Energies -739.828874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1084 -2.4579 -0.5358 3.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4546 -111.0888 -109.2600 22.3109 6.9857 -0.1804

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