GENERAL INFO

Title: 000152470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 2
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: -813.918933233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7707 -0.1573 -1.7794 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1506 -112.9226 -123.0007 0.2913 3.2658 0.5005

JOB |

Energies

Energy Value Units
SCF Done: -813.918945013 Eh
Zero-point correction 0.407476 Eh
Thermal correction to Energy 0.431629 Eh
Thermal correction to Enthalpy 0.432573 Eh
Thermal correction to Gibbs Free Energy 0.347789 Eh
Sum of electronic and zero-point Energies -813.511469 Eh
Sum of electronic and thermal Energies -813.487316 Eh
Sum of electronic and thermal Enthalpies -813.486372 Eh
Sum of electronic and thermal Free Energies -813.571156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8907 -0.2407 -1.7122 1.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5928 -112.8689 -122.5636 0.5076 3.7905 -0.0305

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