GENERAL INFO

Title: 000176110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 5
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: -843.146530377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7001 0.4554 -0.4204 3.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8763 -93.6167 -105.4276 0.2275 0.6764 6.9817

JOB |

Energies

Energy Value Units
SCF Done: -843.146590311 Eh
Zero-point correction 0.287212 Eh
Thermal correction to Energy 0.304909 Eh
Thermal correction to Enthalpy 0.305853 Eh
Thermal correction to Gibbs Free Energy 0.238456 Eh
Sum of electronic and zero-point Energies -842.859378 Eh
Sum of electronic and thermal Energies -842.841681 Eh
Sum of electronic and thermal Enthalpies -842.840737 Eh
Sum of electronic and thermal Free Energies -842.908134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6489 -0.7697 -0.4142 3.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4961 -93.2813 -105.6863 0.1485 -0.0809 -6.7473

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