GENERAL INFO

Title: 000270432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O8
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: -1181.55104218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1400 3.3220 2.3230 4.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6384 -143.0174 -147.5744 -7.1569 15.5270 -0.6561

JOB |

Energies

Energy Value Units
SCF Done: -1181.55100977 Eh
Zero-point correction 0.293924 Eh
Thermal correction to Energy 0.315380 Eh
Thermal correction to Enthalpy 0.316325 Eh
Thermal correction to Gibbs Free Energy 0.243164 Eh
Sum of electronic and zero-point Energies -1181.257086 Eh
Sum of electronic and thermal Energies -1181.235629 Eh
Sum of electronic and thermal Enthalpies -1181.234685 Eh
Sum of electronic and thermal Free Energies -1181.307846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9984 -3.3093 -2.4631 4.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4794 -143.8686 -147.1881 5.9778 -16.5155 -0.4883

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