GENERAL INFO

Title: 000081690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52828
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: -843.098967109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0615 -0.2068 1.2928 5.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8163 -95.1215 -117.5071 5.0046 -5.6835 -5.6608

JOB |

Energies

Energy Value Units
SCF Done: -843.098937305 Eh
Zero-point correction 0.287074 Eh
Thermal correction to Energy 0.304477 Eh
Thermal correction to Enthalpy 0.305421 Eh
Thermal correction to Gibbs Free Energy 0.241998 Eh
Sum of electronic and zero-point Energies -842.811863 Eh
Sum of electronic and thermal Energies -842.794460 Eh
Sum of electronic and thermal Enthalpies -842.793516 Eh
Sum of electronic and thermal Free Energies -842.856939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0792 1.0319 0.6888 5.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3223 -101.1295 -111.3922 7.8399 0.5095 -11.3817

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