GENERAL INFO

Title: 000224756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O3
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: -498.965872906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 -2.7907 -0.6936 2.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0726 -61.0565 -62.2171 2.8923 -3.6371 -0.8916

JOB |

Energies

Energy Value Units
SCF Done: -498.965845462 Eh
Zero-point correction 0.179480 Eh
Thermal correction to Energy 0.191847 Eh
Thermal correction to Enthalpy 0.192791 Eh
Thermal correction to Gibbs Free Energy 0.139611 Eh
Sum of electronic and zero-point Energies -498.786366 Eh
Sum of electronic and thermal Energies -498.773999 Eh
Sum of electronic and thermal Enthalpies -498.773055 Eh
Sum of electronic and thermal Free Energies -498.826235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2660 -2.8301 -0.4534 2.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6928 -63.0970 -62.9497 -0.9682 -1.4614 0.0715

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