GENERAL INFO

Title: 000022414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19135
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: -576.069302583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8783 0.0467 -0.9885 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9900 -74.3125 -77.5624 5.9404 -3.6536 6.0610

JOB |

Energies

Energy Value Units
SCF Done: -576.069323134 Eh
Zero-point correction 0.200443 Eh
Thermal correction to Energy 0.213054 Eh
Thermal correction to Enthalpy 0.213998 Eh
Thermal correction to Gibbs Free Energy 0.158933 Eh
Sum of electronic and zero-point Energies -575.868880 Eh
Sum of electronic and thermal Energies -575.856269 Eh
Sum of electronic and thermal Enthalpies -575.855325 Eh
Sum of electronic and thermal Free Energies -575.910390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8666 -0.2294 -0.9844 2.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7414 -70.9972 -81.6961 4.1722 -5.1580 3.5765

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