GENERAL INFO

Title: 000277171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.052688191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5240 0.6241 1.3703 1.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8531 -74.7154 -75.4029 1.2742 4.1284 -4.6070

JOB |

Energies

Energy Value Units
SCF Done: -576.052696995 Eh
Zero-point correction 0.201781 Eh
Thermal correction to Energy 0.213408 Eh
Thermal correction to Enthalpy 0.214352 Eh
Thermal correction to Gibbs Free Energy 0.162928 Eh
Sum of electronic and zero-point Energies -575.850916 Eh
Sum of electronic and thermal Energies -575.839289 Eh
Sum of electronic and thermal Enthalpies -575.838345 Eh
Sum of electronic and thermal Free Energies -575.889769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5393 -0.3484 -1.4599 1.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8385 -72.9715 -77.0963 -0.4387 -4.1762 -4.1550

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