GENERAL INFO

Title: 000016252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -575.966762961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2907 1.7040 -1.2200 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4145 -64.7795 -81.2444 -6.2619 8.0097 -2.3631

JOB |

Energies

Energy Value Units
SCF Done: -575.966720717 Eh
Zero-point correction 0.196610 Eh
Thermal correction to Energy 0.209997 Eh
Thermal correction to Enthalpy 0.210942 Eh
Thermal correction to Gibbs Free Energy 0.156251 Eh
Sum of electronic and zero-point Energies -575.770110 Eh
Sum of electronic and thermal Energies -575.756723 Eh
Sum of electronic and thermal Enthalpies -575.755779 Eh
Sum of electronic and thermal Free Energies -575.810470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4859 0.7273 -1.7116 3.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2024 -70.7739 -77.2189 -1.6799 9.5954 -7.0683

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