GENERAL INFO

Title: 000142589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 1
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: -502.085192129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2267 0.3302 -0.4391 0.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8129 -69.4184 -75.1388 -0.8702 0.5700 -2.9638

JOB |

Energies

Energy Value Units
SCF Done: -502.085198471 Eh
Zero-point correction 0.217689 Eh
Thermal correction to Energy 0.229893 Eh
Thermal correction to Enthalpy 0.230837 Eh
Thermal correction to Gibbs Free Energy 0.178448 Eh
Sum of electronic and zero-point Energies -501.867509 Eh
Sum of electronic and thermal Energies -501.855306 Eh
Sum of electronic and thermal Enthalpies -501.854362 Eh
Sum of electronic and thermal Free Energies -501.906750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2252 -0.4941 0.2412 0.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7347 -68.2599 -76.3546 0.9389 -0.1760 0.5477

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