GENERAL INFO

Title: 000225700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O
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: -737.585862796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2391 -0.5828 1.4966 3.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2453 -105.2596 -112.7998 -4.2269 7.5317 -0.2760

JOB |

Energies

Energy Value Units
SCF Done: -737.585798354 Eh
Zero-point correction 0.385149 Eh
Thermal correction to Energy 0.404395 Eh
Thermal correction to Enthalpy 0.405339 Eh
Thermal correction to Gibbs Free Energy 0.339401 Eh
Sum of electronic and zero-point Energies -737.200650 Eh
Sum of electronic and thermal Energies -737.181403 Eh
Sum of electronic and thermal Enthalpies -737.180459 Eh
Sum of electronic and thermal Free Energies -737.246397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2348 -1.1095 1.1734 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3960 -106.2712 -111.8051 -7.1834 5.2974 1.7592

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