GENERAL INFO

Title: 000267195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2
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: -614.118187783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5289 -2.1755 -0.4863 2.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2265 -82.9929 -81.9407 4.7380 4.7805 -2.1000

JOB |

Energies

Energy Value Units
SCF Done: -614.118145245 Eh
Zero-point correction 0.210369 Eh
Thermal correction to Energy 0.221228 Eh
Thermal correction to Enthalpy 0.222173 Eh
Thermal correction to Gibbs Free Energy 0.173122 Eh
Sum of electronic and zero-point Energies -613.907777 Eh
Sum of electronic and thermal Energies -613.896917 Eh
Sum of electronic and thermal Enthalpies -613.895973 Eh
Sum of electronic and thermal Free Energies -613.945023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7862 -2.1511 0.0598 2.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7438 -82.2212 -81.8259 -5.9175 3.4319 1.9734

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