GENERAL INFO

Title: 000255150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156756
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: -652.375525163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0099 -3.9230 -1.7437 4.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8220 -85.6878 -86.2508 -9.5188 7.2981 -2.8925

JOB |

Energies

Energy Value Units
SCF Done: -652.375480718 Eh
Zero-point correction 0.225049 Eh
Thermal correction to Energy 0.239652 Eh
Thermal correction to Enthalpy 0.240597 Eh
Thermal correction to Gibbs Free Energy 0.181571 Eh
Sum of electronic and zero-point Energies -652.150432 Eh
Sum of electronic and thermal Energies -652.135828 Eh
Sum of electronic and thermal Enthalpies -652.134884 Eh
Sum of electronic and thermal Free Energies -652.193910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2434 -3.4421 -2.4608 4.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0285 -83.5794 -87.7356 -11.9924 4.3322 -2.6398

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