GENERAL INFO

Title: 000241288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34O2
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: -817.536024278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5202 0.9526 1.3932 2.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0035 -119.7218 -124.6284 3.2343 7.6981 0.8747

JOB |

Energies

Energy Value Units
SCF Done: -817.535965209 Eh
Zero-point correction 0.479671 Eh
Thermal correction to Energy 0.503526 Eh
Thermal correction to Enthalpy 0.504470 Eh
Thermal correction to Gibbs Free Energy 0.423560 Eh
Sum of electronic and zero-point Energies -817.056294 Eh
Sum of electronic and thermal Energies -817.032439 Eh
Sum of electronic and thermal Enthalpies -817.031495 Eh
Sum of electronic and thermal Free Energies -817.112405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5222 0.8732 -1.4426 2.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8746 -123.9478 -120.3279 6.1213 -6.1108 1.2624

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