GENERAL INFO

Title: 000228651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.874354352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6188 -0.7049 1.6278 1.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5638 -105.0323 -111.1327 1.1003 5.8995 3.5273

JOB |

Energies

Energy Value Units
SCF Done: -737.874164413 Eh
Zero-point correction 0.402274 Eh
Thermal correction to Energy 0.421717 Eh
Thermal correction to Enthalpy 0.422661 Eh
Thermal correction to Gibbs Free Energy 0.354469 Eh
Sum of electronic and zero-point Energies -737.471890 Eh
Sum of electronic and thermal Energies -737.452447 Eh
Sum of electronic and thermal Enthalpies -737.451503 Eh
Sum of electronic and thermal Free Energies -737.519696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7420 -0.4991 -1.6520 1.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1196 -105.2634 -111.4941 -0.6748 6.4830 -1.9809

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