GENERAL INFO

Title: 000297193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O8
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: -1026.99655338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.0009 -0.8798 0.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0173 -106.0873 -115.6893 10.4811 0.0330 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1026.99655385 Eh
Zero-point correction 0.227011 Eh
Thermal correction to Energy 0.243844 Eh
Thermal correction to Enthalpy 0.244788 Eh
Thermal correction to Gibbs Free Energy 0.179793 Eh
Sum of electronic and zero-point Energies -1026.769543 Eh
Sum of electronic and thermal Energies -1026.752710 Eh
Sum of electronic and thermal Enthalpies -1026.751766 Eh
Sum of electronic and thermal Free Energies -1026.816761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -0.0005 -0.8801 0.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6054 -106.4991 -115.6321 10.3130 0.0295 0.0014

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