GENERAL INFO

Title: 000089865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 5
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: -1033.39398911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0982 0.5916 -2.7830 2.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0766 -115.0643 -124.2869 1.4763 -0.7210 -3.7403

JOB |

Energies

Energy Value Units
SCF Done: -1033.39392332 Eh
Zero-point correction 0.315809 Eh
Thermal correction to Energy 0.336260 Eh
Thermal correction to Enthalpy 0.337205 Eh
Thermal correction to Gibbs Free Energy 0.261031 Eh
Sum of electronic and zero-point Energies -1033.078114 Eh
Sum of electronic and thermal Energies -1033.057663 Eh
Sum of electronic and thermal Enthalpies -1033.056719 Eh
Sum of electronic and thermal Free Energies -1033.132893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0359 -0.5760 2.7881 2.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3766 -114.9533 -124.3233 0.0957 -0.0636 -3.5913

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