GENERAL INFO

Title: 000190771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 6
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: -1032.39541395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3410 -1.4015 -2.3134 3.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1149 -119.2018 -139.1815 -0.6750 4.5925 7.6978

JOB |

Energies

Energy Value Units
SCF Done: -1032.39542511 Eh
Zero-point correction 0.305749 Eh
Thermal correction to Energy 0.326773 Eh
Thermal correction to Enthalpy 0.327717 Eh
Thermal correction to Gibbs Free Energy 0.255051 Eh
Sum of electronic and zero-point Energies -1032.089676 Eh
Sum of electronic and thermal Energies -1032.068652 Eh
Sum of electronic and thermal Enthalpies -1032.067708 Eh
Sum of electronic and thermal Free Energies -1032.140374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0917 2.3642 -1.6832 3.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5971 -115.6714 -142.1061 1.7104 -3.2641 -0.9158

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