GENERAL INFO

Title: 000206670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O5
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: -803.878205120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5944 -4.8228 -1.9404 6.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0696 -95.7616 -94.8933 -8.8359 2.3156 -1.1218

JOB |

Energies

Energy Value Units
SCF Done: -803.878250494 Eh
Zero-point correction 0.254210 Eh
Thermal correction to Energy 0.271657 Eh
Thermal correction to Enthalpy 0.272601 Eh
Thermal correction to Gibbs Free Energy 0.210776 Eh
Sum of electronic and zero-point Energies -803.624040 Eh
Sum of electronic and thermal Energies -803.606593 Eh
Sum of electronic and thermal Enthalpies -803.605649 Eh
Sum of electronic and thermal Free Energies -803.667474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 6.0049 -1.9461 6.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9302 -104.5284 -94.8722 -4.0106 -2.4787 -0.1795

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