GENERAL INFO

Title: 000265134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.411730435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8099 -1.3452 0.4047 2.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2765 -67.6439 -82.5404 -3.5567 3.4409 0.9030

JOB |

Energies

Energy Value Units
SCF Done: -652.411743215 Eh
Zero-point correction 0.226256 Eh
Thermal correction to Energy 0.240805 Eh
Thermal correction to Enthalpy 0.241750 Eh
Thermal correction to Gibbs Free Energy 0.185061 Eh
Sum of electronic and zero-point Energies -652.185487 Eh
Sum of electronic and thermal Energies -652.170938 Eh
Sum of electronic and thermal Enthalpies -652.169994 Eh
Sum of electronic and thermal Free Energies -652.226682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7832 1.3308 -0.5444 2.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9718 -67.7049 -82.4941 3.4726 -3.7882 -0.7899

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