GENERAL INFO

Title: 000226565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O10
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: -1256.97299168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9308 -0.7659 0.0300 1.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3637 -119.6446 -148.8626 -3.2051 -3.4020 -12.2219

JOB |

Energies

Energy Value Units
SCF Done: -1256.97292860 Eh
Zero-point correction 0.305386 Eh
Thermal correction to Energy 0.332880 Eh
Thermal correction to Enthalpy 0.333824 Eh
Thermal correction to Gibbs Free Energy 0.239409 Eh
Sum of electronic and zero-point Energies -1256.667543 Eh
Sum of electronic and thermal Energies -1256.640049 Eh
Sum of electronic and thermal Enthalpies -1256.639105 Eh
Sum of electronic and thermal Free Energies -1256.733520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0681 0.4767 -0.2926 1.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3173 -118.1692 -151.8939 -2.4059 2.7002 -8.1963

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