GENERAL INFO

Title: 000126891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 4
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: -884.535648020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2369 -2.2864 2.1407 3.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3632 -119.9246 -108.6295 4.1623 -0.1524 2.3143

JOB |

Energies

Energy Value Units
SCF Done: -884.535409837 Eh
Zero-point correction 0.343153 Eh
Thermal correction to Energy 0.362388 Eh
Thermal correction to Enthalpy 0.363332 Eh
Thermal correction to Gibbs Free Energy 0.296747 Eh
Sum of electronic and zero-point Energies -884.192256 Eh
Sum of electronic and thermal Energies -884.173022 Eh
Sum of electronic and thermal Enthalpies -884.172078 Eh
Sum of electronic and thermal Free Energies -884.238663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5278 -2.1326 2.1110 3.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6095 -118.7444 -108.6181 5.0281 -0.4439 2.1223

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