GENERAL INFO

Title: 000095570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.281445791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0885 1.7041 -1.1755 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8544 -79.3126 -79.4743 0.3216 1.4794 -0.7344

JOB |

Energies

Energy Value Units
SCF Done: -577.281402680 Eh
Zero-point correction 0.223025 Eh
Thermal correction to Energy 0.236254 Eh
Thermal correction to Enthalpy 0.237198 Eh
Thermal correction to Gibbs Free Energy 0.181787 Eh
Sum of electronic and zero-point Energies -577.058378 Eh
Sum of electronic and thermal Energies -577.045149 Eh
Sum of electronic and thermal Enthalpies -577.044204 Eh
Sum of electronic and thermal Free Energies -577.099616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0854 1.8203 0.9859 2.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8733 -79.2562 -79.6932 -0.4241 1.2461 0.6316

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