GENERAL INFO

Title: 000061079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45115
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: -813.961751308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8622 -0.4460 0.9893 2.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2949 -114.3996 -114.2856 0.3742 -7.7037 1.1776

JOB |

Energies

Energy Value Units
SCF Done: -813.961792578 Eh
Zero-point correction 0.413176 Eh
Thermal correction to Energy 0.433551 Eh
Thermal correction to Enthalpy 0.434496 Eh
Thermal correction to Gibbs Free Energy 0.365317 Eh
Sum of electronic and zero-point Energies -813.548617 Eh
Sum of electronic and thermal Energies -813.528241 Eh
Sum of electronic and thermal Enthalpies -813.527297 Eh
Sum of electronic and thermal Free Energies -813.596476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8652 0.3866 -1.0085 2.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1191 -114.2835 -114.3802 0.1180 7.6494 1.1283

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