GENERAL INFO

Title: 000222348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129992
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: -691.667768897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9590 -0.9638 -0.0701 2.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0907 -92.5497 -91.1085 11.4747 -0.7258 -0.2311

JOB |

Energies

Energy Value Units
SCF Done: -691.667773762 Eh
Zero-point correction 0.255133 Eh
Thermal correction to Energy 0.271059 Eh
Thermal correction to Enthalpy 0.272003 Eh
Thermal correction to Gibbs Free Energy 0.210323 Eh
Sum of electronic and zero-point Energies -691.412641 Eh
Sum of electronic and thermal Energies -691.396715 Eh
Sum of electronic and thermal Enthalpies -691.395770 Eh
Sum of electronic and thermal Free Energies -691.457451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9571 -0.9703 -0.0032 2.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7708 -92.7357 -91.1301 11.4375 -0.0233 -0.0243

Report data Creative Commons License
This HTML file Creative Commons License