GENERAL INFO

Title: 000246762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O
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: -500.896251144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1216 0.5801 0.5185 1.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2421 -65.5724 -72.8213 4.9400 1.4452 3.2995

JOB |

Energies

Energy Value Units
SCF Done: -500.896239619 Eh
Zero-point correction 0.197650 Eh
Thermal correction to Energy 0.208115 Eh
Thermal correction to Enthalpy 0.209059 Eh
Thermal correction to Gibbs Free Energy 0.160848 Eh
Sum of electronic and zero-point Energies -500.698589 Eh
Sum of electronic and thermal Energies -500.688125 Eh
Sum of electronic and thermal Enthalpies -500.687181 Eh
Sum of electronic and thermal Free Energies -500.735392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1094 0.7473 0.2734 1.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3095 -64.1399 -74.1176 5.1983 -0.4528 -0.0747

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