GENERAL INFO

Title: 000249921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O2
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: -652.175065743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5887 -0.9606 1.0401 3.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1560 -79.1723 -91.2731 -18.2857 2.9775 2.5014

JOB |

Energies

Energy Value Units
SCF Done: -652.175080371 Eh
Zero-point correction 0.213309 Eh
Thermal correction to Energy 0.226446 Eh
Thermal correction to Enthalpy 0.227390 Eh
Thermal correction to Gibbs Free Energy 0.173802 Eh
Sum of electronic and zero-point Energies -651.961772 Eh
Sum of electronic and thermal Energies -651.948635 Eh
Sum of electronic and thermal Enthalpies -651.947690 Eh
Sum of electronic and thermal Free Energies -652.001278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4913 1.1844 1.1356 3.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9112 -81.2981 -91.9825 -17.9004 -3.4777 -3.2599

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