GENERAL INFO

Title: 000031284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -739.052862000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8486 0.0784 1.2391 1.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7343 -103.2620 -112.0234 -4.0389 5.3299 0.2670

JOB |

Energies

Energy Value Units
SCF Done: -739.052838715 Eh
Zero-point correction 0.422354 Eh
Thermal correction to Energy 0.445062 Eh
Thermal correction to Enthalpy 0.446006 Eh
Thermal correction to Gibbs Free Energy 0.365651 Eh
Sum of electronic and zero-point Energies -738.630485 Eh
Sum of electronic and thermal Energies -738.607777 Eh
Sum of electronic and thermal Enthalpies -738.606833 Eh
Sum of electronic and thermal Free Energies -738.687188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8493 -0.1373 -1.2335 1.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5379 -103.2833 -112.0684 3.7461 -5.5908 -0.0676

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