GENERAL INFO

Title: 000228782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O2
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: -739.043375742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6864 -0.4954 1.6300 2.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6664 -108.5202 -108.2022 -4.2425 4.0659 0.6329

JOB |

Energies

Energy Value Units
SCF Done: -739.043348304 Eh
Zero-point correction 0.423081 Eh
Thermal correction to Energy 0.443356 Eh
Thermal correction to Enthalpy 0.444300 Eh
Thermal correction to Gibbs Free Energy 0.374051 Eh
Sum of electronic and zero-point Energies -738.620267 Eh
Sum of electronic and thermal Energies -738.599993 Eh
Sum of electronic and thermal Enthalpies -738.599048 Eh
Sum of electronic and thermal Free Energies -738.669298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7308 0.5931 1.5487 2.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3530 -108.6399 -108.3317 -4.4237 -3.5158 -0.7805

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