GENERAL INFO

Title: 000226934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4
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: -806.022682138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9831 2.7435 -0.5762 4.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0198 -102.3900 -103.3564 -3.9652 -6.1182 1.0026

JOB |

Energies

Energy Value Units
SCF Done: -806.022688005 Eh
Zero-point correction 0.285988 Eh
Thermal correction to Energy 0.304426 Eh
Thermal correction to Enthalpy 0.305370 Eh
Thermal correction to Gibbs Free Energy 0.235616 Eh
Sum of electronic and zero-point Energies -805.736700 Eh
Sum of electronic and thermal Energies -805.718262 Eh
Sum of electronic and thermal Enthalpies -805.717318 Eh
Sum of electronic and thermal Free Energies -805.787072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9913 2.7368 -0.5652 4.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9751 -102.3951 -103.1813 -4.8903 -6.3850 0.8233

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