GENERAL INFO

Title: 000017697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 1
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: -663.886333711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1520 2.8494 0.1891 3.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4662 -107.5853 -100.8517 24.3401 1.6787 -0.5167

JOB |

Energies

Energy Value Units
SCF Done: -663.886360851 Eh
Zero-point correction 0.417560 Eh
Thermal correction to Energy 0.439100 Eh
Thermal correction to Enthalpy 0.440044 Eh
Thermal correction to Gibbs Free Energy 0.363479 Eh
Sum of electronic and zero-point Energies -663.468801 Eh
Sum of electronic and thermal Energies -663.447261 Eh
Sum of electronic and thermal Enthalpies -663.446317 Eh
Sum of electronic and thermal Free Energies -663.522882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1406 -2.8602 0.0236 3.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5718 -107.8497 -100.8127 24.8390 -0.2174 0.0243

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