GENERAL INFO

Title: 000186338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1256.68458756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1557 -0.6883 3.2734 5.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7296 -128.7689 -130.0671 -9.2316 4.4780 1.8971

JOB |

Energies

Energy Value Units
SCF Done: -1256.68464734 Eh
Zero-point correction 0.296874 Eh
Thermal correction to Energy 0.319898 Eh
Thermal correction to Enthalpy 0.320842 Eh
Thermal correction to Gibbs Free Energy 0.242157 Eh
Sum of electronic and zero-point Energies -1256.387773 Eh
Sum of electronic and thermal Energies -1256.364749 Eh
Sum of electronic and thermal Enthalpies -1256.363805 Eh
Sum of electronic and thermal Free Energies -1256.442490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2310 -0.1144 3.2474 5.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6629 -126.5584 -130.2687 -4.6066 7.8151 0.8798

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