GENERAL INFO

Title: 000226764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O6
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: -1032.50206959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7609 2.8930 -0.1499 4.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3998 -132.5224 -121.1956 -1.2397 -1.4188 -0.0483

JOB |

Energies

Energy Value Units
SCF Done: -1032.50206745 Eh
Zero-point correction 0.305191 Eh
Thermal correction to Energy 0.327911 Eh
Thermal correction to Enthalpy 0.328855 Eh
Thermal correction to Gibbs Free Energy 0.249758 Eh
Sum of electronic and zero-point Energies -1032.196877 Eh
Sum of electronic and thermal Energies -1032.174157 Eh
Sum of electronic and thermal Enthalpies -1032.173212 Eh
Sum of electronic and thermal Free Energies -1032.252310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7362 2.9201 0.0249 4.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5377 -132.6906 -121.2580 0.9784 0.0388 0.0521

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