GENERAL INFO

Title: 000242379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146086
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: -739.032492633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2132 -0.2311 0.0019 2.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8362 -105.8010 -111.1613 -0.7019 -0.0974 0.2223

JOB |

Energies

Energy Value Units
SCF Done: -739.032461880 Eh
Zero-point correction 0.423783 Eh
Thermal correction to Energy 0.444779 Eh
Thermal correction to Enthalpy 0.445724 Eh
Thermal correction to Gibbs Free Energy 0.374057 Eh
Sum of electronic and zero-point Energies -738.608679 Eh
Sum of electronic and thermal Energies -738.587683 Eh
Sum of electronic and thermal Enthalpies -738.586738 Eh
Sum of electronic and thermal Free Energies -738.658404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2119 0.2420 0.0265 2.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7149 -105.8044 -111.1458 0.5840 0.0041 0.3656

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