GENERAL INFO

Title: 000287641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O4
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: -959.431531126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9071 3.2528 0.1572 3.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4906 -124.4776 -126.2782 -0.8940 -1.9180 -1.0099

JOB |

Energies

Energy Value Units
SCF Done: -959.431397060 Eh
Zero-point correction 0.336419 Eh
Thermal correction to Energy 0.354556 Eh
Thermal correction to Enthalpy 0.355500 Eh
Thermal correction to Gibbs Free Energy 0.288761 Eh
Sum of electronic and zero-point Energies -959.094978 Eh
Sum of electronic and thermal Energies -959.076841 Eh
Sum of electronic and thermal Enthalpies -959.075897 Eh
Sum of electronic and thermal Free Energies -959.142636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9187 -2.9960 1.2677 3.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2045 -124.0006 -126.9298 -0.1322 1.4587 0.3696

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