GENERAL INFO

Title: 000179470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 9
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: -1219.78830676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9734 -2.7062 -0.5337 5.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3192 -146.2378 -147.4974 -2.5425 -3.2318 8.2951

JOB |

Energies

Energy Value Units
SCF Done: -1219.78834447 Eh
Zero-point correction 0.311599 Eh
Thermal correction to Energy 0.335455 Eh
Thermal correction to Enthalpy 0.336400 Eh
Thermal correction to Gibbs Free Energy 0.258489 Eh
Sum of electronic and zero-point Energies -1219.476745 Eh
Sum of electronic and thermal Energies -1219.452889 Eh
Sum of electronic and thermal Enthalpies -1219.451945 Eh
Sum of electronic and thermal Free Energies -1219.529856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1913 -2.3161 0.1531 5.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5458 -138.8955 -153.1568 -6.4265 10.3663 1.4353

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