GENERAL INFO

Title: 000253183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O5
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: -805.105111554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9237 3.5840 0.4358 3.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6348 -97.8044 -94.3009 -3.6285 0.1191 -9.1364

JOB |

Energies

Energy Value Units
SCF Done: -805.105091660 Eh
Zero-point correction 0.276973 Eh
Thermal correction to Energy 0.296392 Eh
Thermal correction to Enthalpy 0.297336 Eh
Thermal correction to Gibbs Free Energy 0.225499 Eh
Sum of electronic and zero-point Energies -804.828119 Eh
Sum of electronic and thermal Energies -804.808700 Eh
Sum of electronic and thermal Enthalpies -804.807756 Eh
Sum of electronic and thermal Free Energies -804.879593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2621 1.2792 1.2695 3.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5521 -84.9554 -98.4477 -1.5373 -6.9818 -3.7162

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