GENERAL INFO

Title: 000141650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73193
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: -576.045454339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0456 0.0037 2.0060 8.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4086 -78.9559 -73.8634 0.0040 5.7841 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -576.045457562 Eh
Zero-point correction 0.201124 Eh
Thermal correction to Energy 0.212946 Eh
Thermal correction to Enthalpy 0.213890 Eh
Thermal correction to Gibbs Free Energy 0.163588 Eh
Sum of electronic and zero-point Energies -575.844334 Eh
Sum of electronic and thermal Energies -575.832512 Eh
Sum of electronic and thermal Enthalpies -575.831567 Eh
Sum of electronic and thermal Free Energies -575.881870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9954 0.0004 2.1975 8.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2572 -78.9558 -74.1902 0.0004 6.2886 -0.0006

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