GENERAL INFO

Title: 000228682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142186
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: -887.919734724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 0.3796 -0.4838 0.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1572 -117.7717 -122.2400 -1.9991 6.3200 5.0366

JOB |

Energies

Energy Value Units
SCF Done: -887.919726338 Eh
Zero-point correction 0.392928 Eh
Thermal correction to Energy 0.415991 Eh
Thermal correction to Enthalpy 0.416935 Eh
Thermal correction to Gibbs Free Energy 0.337256 Eh
Sum of electronic and zero-point Energies -887.526799 Eh
Sum of electronic and thermal Energies -887.503736 Eh
Sum of electronic and thermal Enthalpies -887.502792 Eh
Sum of electronic and thermal Free Energies -887.582471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5551 -0.3491 -0.4584 0.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4961 -118.0159 -121.5790 -2.7624 -6.6421 -4.5037

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