GENERAL INFO

Title: 000101687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82539
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: -813.971681905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6032 0.7543 -4.7019 5.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7029 -114.4031 -124.1990 -2.2429 15.8618 1.1046

JOB |

Energies

Energy Value Units
SCF Done: -813.971603111 Eh
Zero-point correction 0.417349 Eh
Thermal correction to Energy 0.436162 Eh
Thermal correction to Enthalpy 0.437106 Eh
Thermal correction to Gibbs Free Energy 0.373243 Eh
Sum of electronic and zero-point Energies -813.554254 Eh
Sum of electronic and thermal Energies -813.535441 Eh
Sum of electronic and thermal Enthalpies -813.534497 Eh
Sum of electronic and thermal Free Energies -813.598361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5074 -0.6341 -4.7710 5.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3446 -114.3801 -124.8336 -1.8866 -16.2079 -0.9889

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