GENERAL INFO

Title: 000168876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1179.37973413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3304 -0.6789 1.4447 1.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5753 -127.3334 -127.9584 -3.7313 3.8126 4.2711

JOB |

Energies

Energy Value Units
SCF Done: -1179.37970774 Eh
Zero-point correction 0.262846 Eh
Thermal correction to Energy 0.282872 Eh
Thermal correction to Enthalpy 0.283816 Eh
Thermal correction to Gibbs Free Energy 0.213287 Eh
Sum of electronic and zero-point Energies -1179.116862 Eh
Sum of electronic and thermal Energies -1179.096836 Eh
Sum of electronic and thermal Enthalpies -1179.095892 Eh
Sum of electronic and thermal Free Energies -1179.166421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3532 -0.9668 -1.2643 1.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7498 -128.7176 -126.2725 5.3510 1.0685 -4.0322

Report data Creative Commons License
This HTML file Creative Commons License