GENERAL INFO

Title: 000079504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51303
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: -576.082841703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5955 1.5367 0.0886 1.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0168 -77.4993 -77.5789 4.5367 0.4385 0.2749

JOB |

Energies

Energy Value Units
SCF Done: -576.082813532 Eh
Zero-point correction 0.201679 Eh
Thermal correction to Energy 0.213578 Eh
Thermal correction to Enthalpy 0.214522 Eh
Thermal correction to Gibbs Free Energy 0.162447 Eh
Sum of electronic and zero-point Energies -575.881135 Eh
Sum of electronic and thermal Energies -575.869236 Eh
Sum of electronic and thermal Enthalpies -575.868291 Eh
Sum of electronic and thermal Free Energies -575.920367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7010 1.4941 0.0202 1.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6695 -76.4179 -77.5885 -5.4705 -0.7701 0.0594

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