GENERAL INFO

Title: 000288531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184085
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: -801.478624862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4048 5.0872 -0.6459 6.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0409 -92.5062 -101.7940 7.0275 27.0923 1.7271

JOB |

Energies

Energy Value Units
SCF Done: -801.478622806 Eh
Zero-point correction 0.210337 Eh
Thermal correction to Energy 0.226927 Eh
Thermal correction to Enthalpy 0.227871 Eh
Thermal correction to Gibbs Free Energy 0.162975 Eh
Sum of electronic and zero-point Energies -801.268286 Eh
Sum of electronic and thermal Energies -801.251696 Eh
Sum of electronic and thermal Enthalpies -801.250751 Eh
Sum of electronic and thermal Free Energies -801.315648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3788 -1.7942 -4.8275 6.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7362 -98.0926 -98.6301 27.9614 -4.9207 3.5860

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