GENERAL INFO

Title: 000025004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -665.088854279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2079 0.4587 -1.4833 1.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3439 -101.1219 -112.2740 0.8895 -4.8146 -0.4836

JOB |

Energies

Energy Value Units
SCF Done: -665.088849208 Eh
Zero-point correction 0.439140 Eh
Thermal correction to Energy 0.461089 Eh
Thermal correction to Enthalpy 0.462034 Eh
Thermal correction to Gibbs Free Energy 0.386837 Eh
Sum of electronic and zero-point Energies -664.649710 Eh
Sum of electronic and thermal Energies -664.627760 Eh
Sum of electronic and thermal Enthalpies -664.626816 Eh
Sum of electronic and thermal Free Energies -664.702012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2339 -0.4093 1.4762 1.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4899 -101.1160 -112.2304 -0.6398 4.8844 -0.7489

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