GENERAL INFO

Title: 000261621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169037
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: -728.768156521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0589 -0.8166 1.2182 1.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6300 -98.1039 -94.4944 5.8017 4.3200 -11.1046

JOB |

Energies

Energy Value Units
SCF Done: -728.767981212 Eh
Zero-point correction 0.257291 Eh
Thermal correction to Energy 0.271311 Eh
Thermal correction to Enthalpy 0.272255 Eh
Thermal correction to Gibbs Free Energy 0.216563 Eh
Sum of electronic and zero-point Energies -728.510690 Eh
Sum of electronic and thermal Energies -728.496670 Eh
Sum of electronic and thermal Enthalpies -728.495726 Eh
Sum of electronic and thermal Free Energies -728.551418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0905 -0.6052 1.3333 1.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8716 -101.2796 -91.0034 6.8281 3.3828 -9.9374

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