GENERAL INFO

Title: 000014328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 3
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: -613.121582708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6924 2.3049 -0.6133 4.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7800 -72.0443 -77.3597 6.8097 -0.8179 3.3530

JOB |

Energies

Energy Value Units
SCF Done: -613.121577559 Eh
Zero-point correction 0.197167 Eh
Thermal correction to Energy 0.210874 Eh
Thermal correction to Enthalpy 0.211818 Eh
Thermal correction to Gibbs Free Energy 0.156711 Eh
Sum of electronic and zero-point Energies -612.924411 Eh
Sum of electronic and thermal Energies -612.910703 Eh
Sum of electronic and thermal Enthalpies -612.909759 Eh
Sum of electronic and thermal Free Energies -612.964867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7404 2.2769 0.3854 4.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2199 -72.6803 -76.5946 -6.8662 -0.1727 -3.8592

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