GENERAL INFO

Title: 000235117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.067908149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5156 1.0791 1.2795 2.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6472 -81.9904 -74.5180 2.3024 3.9921 -1.0099

JOB |

Energies

Energy Value Units
SCF Done: -576.067896854 Eh
Zero-point correction 0.201008 Eh
Thermal correction to Energy 0.213405 Eh
Thermal correction to Enthalpy 0.214350 Eh
Thermal correction to Gibbs Free Energy 0.161352 Eh
Sum of electronic and zero-point Energies -575.866889 Eh
Sum of electronic and thermal Energies -575.854492 Eh
Sum of electronic and thermal Enthalpies -575.853547 Eh
Sum of electronic and thermal Free Energies -575.906545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3952 1.7752 -0.0207 2.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0091 -79.5823 -77.3695 -3.1364 1.7078 -4.0873

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