GENERAL INFO

Title: 000225838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134333
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: -652.371526166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3952 -1.2801 -0.0818 1.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7153 -85.1405 -80.9886 11.3758 -1.7435 2.9382

JOB |

Energies

Energy Value Units
SCF Done: -652.371517924 Eh
Zero-point correction 0.227590 Eh
Thermal correction to Energy 0.240540 Eh
Thermal correction to Enthalpy 0.241485 Eh
Thermal correction to Gibbs Free Energy 0.187094 Eh
Sum of electronic and zero-point Energies -652.143928 Eh
Sum of electronic and thermal Energies -652.130978 Eh
Sum of electronic and thermal Enthalpies -652.130033 Eh
Sum of electronic and thermal Free Energies -652.184424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3209 1.3550 0.1013 1.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2222 -86.2153 -80.9672 -11.2230 1.5458 2.7859

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