GENERAL INFO

Title: 000251295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.665068522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 -0.2171 -0.3274 0.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9530 -91.1723 -89.8827 -2.3240 -1.3945 -0.6605

JOB |

Energies

Energy Value Units
SCF Done: -691.665098125 Eh
Zero-point correction 0.253772 Eh
Thermal correction to Energy 0.269053 Eh
Thermal correction to Enthalpy 0.269997 Eh
Thermal correction to Gibbs Free Energy 0.209168 Eh
Sum of electronic and zero-point Energies -691.411326 Eh
Sum of electronic and thermal Energies -691.396046 Eh
Sum of electronic and thermal Enthalpies -691.395101 Eh
Sum of electronic and thermal Free Energies -691.455930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2530 0.0903 0.3866 0.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9560 -89.8258 -91.1799 0.1076 -2.0791 0.6495

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