GENERAL INFO

Title: 000070804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46766
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: -576.101804494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5483 1.5065 -0.0361 2.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8714 -76.1915 -78.0881 5.8546 -0.0835 -0.2379

JOB |

Energies

Energy Value Units
SCF Done: -576.101797615 Eh
Zero-point correction 0.204077 Eh
Thermal correction to Energy 0.215102 Eh
Thermal correction to Enthalpy 0.216047 Eh
Thermal correction to Gibbs Free Energy 0.166923 Eh
Sum of electronic and zero-point Energies -575.897720 Eh
Sum of electronic and thermal Energies -575.886695 Eh
Sum of electronic and thermal Enthalpies -575.885751 Eh
Sum of electronic and thermal Free Energies -575.934875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5353 1.5282 -0.0401 2.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9047 -76.2571 -78.0885 5.7955 -0.0692 -0.2268

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