GENERAL INFO

Title: 000257283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O5
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: -1035.80611069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5501 -4.0679 2.4667 5.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6224 -116.1664 -132.5858 4.2288 -2.4288 9.2332

JOB |

Energies

Energy Value Units
SCF Done: -1035.80599047 Eh
Zero-point correction 0.359496 Eh
Thermal correction to Energy 0.380168 Eh
Thermal correction to Enthalpy 0.381112 Eh
Thermal correction to Gibbs Free Energy 0.311685 Eh
Sum of electronic and zero-point Energies -1035.446494 Eh
Sum of electronic and thermal Energies -1035.425822 Eh
Sum of electronic and thermal Enthalpies -1035.424878 Eh
Sum of electronic and thermal Free Energies -1035.494306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4529 -1.2393 1.9923 5.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8883 -142.0795 -129.5121 25.2205 5.1045 9.0877

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