GENERAL INFO

Title: 000237942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144078
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: -1035.84836381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7043 -0.4397 -0.7136 2.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1568 -134.1286 -135.2403 4.7964 -19.4238 0.1644

JOB |

Energies

Energy Value Units
SCF Done: -1035.84836103 Eh
Zero-point correction 0.357574 Eh
Thermal correction to Energy 0.380502 Eh
Thermal correction to Enthalpy 0.381446 Eh
Thermal correction to Gibbs Free Energy 0.299568 Eh
Sum of electronic and zero-point Energies -1035.490787 Eh
Sum of electronic and thermal Energies -1035.467859 Eh
Sum of electronic and thermal Enthalpies -1035.466915 Eh
Sum of electronic and thermal Free Energies -1035.548793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7037 -0.7002 0.4604 2.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6177 -134.3381 -135.3346 4.8561 -19.1952 0.2787

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