GENERAL INFO

Title: 000234327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O6
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: -955.140576882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1237 -1.6181 -0.5826 3.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4771 -98.0948 -111.4800 -3.8524 -2.0877 3.5352

JOB |

Energies

Energy Value Units
SCF Done: -955.140545150 Eh
Zero-point correction 0.271256 Eh
Thermal correction to Energy 0.291088 Eh
Thermal correction to Enthalpy 0.292032 Eh
Thermal correction to Gibbs Free Energy 0.219686 Eh
Sum of electronic and zero-point Energies -954.869289 Eh
Sum of electronic and thermal Energies -954.849457 Eh
Sum of electronic and thermal Enthalpies -954.848513 Eh
Sum of electronic and thermal Free Energies -954.920859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5454 -0.2610 -0.2639 3.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4831 -101.0855 -112.1062 -3.3539 -0.9602 2.0311

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