GENERAL INFO

Title: 000257962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.210341745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1861 -0.4444 -0.3917 0.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8806 -72.8832 -81.0700 9.3288 -1.6147 1.0619

JOB |

Energies

Energy Value Units
SCF Done: -577.210365724 Eh
Zero-point correction 0.221570 Eh
Thermal correction to Energy 0.235033 Eh
Thermal correction to Enthalpy 0.235977 Eh
Thermal correction to Gibbs Free Energy 0.180738 Eh
Sum of electronic and zero-point Energies -576.988795 Eh
Sum of electronic and thermal Energies -576.975333 Eh
Sum of electronic and thermal Enthalpies -576.974388 Eh
Sum of electronic and thermal Free Energies -577.029627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2070 0.4872 0.3250 0.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4911 -73.2585 -81.0201 -8.8085 3.1671 -0.1213

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