GENERAL INFO

Title: 000260193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159695
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: -577.197483581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6657 0.6574 2.0850 2.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2103 -78.0268 -76.7754 -6.7760 -3.2088 -5.0134

JOB |

Energies

Energy Value Units
SCF Done: -577.197484645 Eh
Zero-point correction 0.221734 Eh
Thermal correction to Energy 0.235197 Eh
Thermal correction to Enthalpy 0.236141 Eh
Thermal correction to Gibbs Free Energy 0.179596 Eh
Sum of electronic and zero-point Energies -576.975750 Eh
Sum of electronic and thermal Energies -576.962288 Eh
Sum of electronic and thermal Enthalpies -576.961343 Eh
Sum of electronic and thermal Free Energies -577.017888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6715 -1.5411 1.5437 2.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8322 -72.5383 -81.5527 -0.4350 -7.2537 1.8931

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