GENERAL INFO

Title: 000027125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -999.914362248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2685 -3.2238 0.8835 3.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3628 -137.9144 -128.1426 -9.2203 -7.0840 -0.3140

JOB |

Energies

Energy Value Units
SCF Done: -999.914307925 Eh
Zero-point correction 0.386568 Eh
Thermal correction to Energy 0.406987 Eh
Thermal correction to Enthalpy 0.407931 Eh
Thermal correction to Gibbs Free Energy 0.338957 Eh
Sum of electronic and zero-point Energies -999.527740 Eh
Sum of electronic and thermal Energies -999.507321 Eh
Sum of electronic and thermal Enthalpies -999.506377 Eh
Sum of electronic and thermal Free Energies -999.575351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2036 -3.2511 0.8743 3.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3148 -138.0840 -128.1507 -9.2607 -6.9913 -0.4550

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