GENERAL INFO

Title: 000096329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 2
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: -652.200529408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6062 -1.3905 1.1283 1.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9868 -81.2140 -89.2558 3.5176 -1.7354 4.6536

JOB |

Energies

Energy Value Units
SCF Done: -652.200499123 Eh
Zero-point correction 0.213874 Eh
Thermal correction to Energy 0.226964 Eh
Thermal correction to Enthalpy 0.227908 Eh
Thermal correction to Gibbs Free Energy 0.172324 Eh
Sum of electronic and zero-point Energies -651.986625 Eh
Sum of electronic and thermal Energies -651.973535 Eh
Sum of electronic and thermal Enthalpies -651.972591 Eh
Sum of electronic and thermal Free Energies -652.028175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7991 -1.1990 1.2240 1.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8993 -79.4270 -89.9144 3.4342 -2.3273 3.7716

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