GENERAL INFO

Title: 000283676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O4
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: -728.724546560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0820 1.6987 -0.8975 1.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1857 -85.1941 -93.9802 3.7712 2.4751 -4.4815

JOB |

Energies

Energy Value Units
SCF Done: -728.724521036 Eh
Zero-point correction 0.254313 Eh
Thermal correction to Energy 0.270088 Eh
Thermal correction to Enthalpy 0.271032 Eh
Thermal correction to Gibbs Free Energy 0.210818 Eh
Sum of electronic and zero-point Energies -728.470208 Eh
Sum of electronic and thermal Energies -728.454433 Eh
Sum of electronic and thermal Enthalpies -728.453489 Eh
Sum of electronic and thermal Free Energies -728.513703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 1.5565 -1.1286 1.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3102 -86.2893 -92.5041 4.2283 1.3537 -5.8049

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