GENERAL INFO

Title: 000226484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O5
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: -801.503426495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0973 0.3213 1.9279 1.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3931 -94.0234 -94.0869 -8.9334 -8.3117 -1.5172

JOB |

Energies

Energy Value Units
SCF Done: -801.503424154 Eh
Zero-point correction 0.210509 Eh
Thermal correction to Energy 0.227281 Eh
Thermal correction to Enthalpy 0.228225 Eh
Thermal correction to Gibbs Free Energy 0.161822 Eh
Sum of electronic and zero-point Energies -801.292915 Eh
Sum of electronic and thermal Energies -801.276143 Eh
Sum of electronic and thermal Enthalpies -801.275199 Eh
Sum of electronic and thermal Free Energies -801.341602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1582 0.4763 -1.8913 1.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2014 -93.9825 -94.2798 9.9348 -6.7942 1.8440

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