GENERAL INFO

Title: 000231983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.223432098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7772 -0.3856 -1.1908 3.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6217 -79.4681 -82.6215 0.0206 3.5604 -1.0017

JOB |

Energies

Energy Value Units
SCF Done: -651.223419851 Eh
Zero-point correction 0.203492 Eh
Thermal correction to Energy 0.217440 Eh
Thermal correction to Enthalpy 0.218384 Eh
Thermal correction to Gibbs Free Energy 0.160588 Eh
Sum of electronic and zero-point Energies -651.019928 Eh
Sum of electronic and thermal Energies -651.005980 Eh
Sum of electronic and thermal Enthalpies -651.005036 Eh
Sum of electronic and thermal Free Energies -651.062832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7542 1.1692 0.6121 3.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1381 -80.3516 -81.8456 -1.2050 -4.9777 -1.3180

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