GENERAL INFO

Title: 000223683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O3
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: -887.892940913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2125 -0.1625 0.5311 1.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7470 -117.0460 -125.2256 -6.5272 2.9133 -1.6818

JOB |

Energies

Energy Value Units
SCF Done: -887.892941677 Eh
Zero-point correction 0.394798 Eh
Thermal correction to Energy 0.416582 Eh
Thermal correction to Enthalpy 0.417527 Eh
Thermal correction to Gibbs Free Energy 0.341907 Eh
Sum of electronic and zero-point Energies -887.498144 Eh
Sum of electronic and thermal Energies -887.476359 Eh
Sum of electronic and thermal Enthalpies -887.475415 Eh
Sum of electronic and thermal Free Energies -887.551034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1805 -0.2747 0.5567 1.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1985 -115.9216 -125.2044 -6.5607 2.9265 -1.7759

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