GENERAL INFO

Title: 000225267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O2
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: -813.944802620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4604 -1.4080 -0.6028 1.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1262 -105.2619 -117.3456 1.7787 -2.0093 0.3973

JOB |

Energies

Energy Value Units
SCF Done: -813.944744111 Eh
Zero-point correction 0.409620 Eh
Thermal correction to Energy 0.432277 Eh
Thermal correction to Enthalpy 0.433221 Eh
Thermal correction to Gibbs Free Energy 0.359806 Eh
Sum of electronic and zero-point Energies -813.535124 Eh
Sum of electronic and thermal Energies -813.512467 Eh
Sum of electronic and thermal Enthalpies -813.511523 Eh
Sum of electronic and thermal Free Energies -813.584938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2583 1.4988 0.4936 1.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2364 -105.3304 -117.2349 1.8507 1.6878 -0.7483

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