GENERAL INFO

Title: 000229681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141401
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: -806.037539634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2183 -1.8381 1.8775 3.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4067 -100.7289 -99.1540 0.8614 4.9084 3.6692

JOB |

Energies

Energy Value Units
SCF Done: -806.037548576 Eh
Zero-point correction 0.286666 Eh
Thermal correction to Energy 0.305061 Eh
Thermal correction to Enthalpy 0.306005 Eh
Thermal correction to Gibbs Free Energy 0.236281 Eh
Sum of electronic and zero-point Energies -805.750882 Eh
Sum of electronic and thermal Energies -805.732487 Eh
Sum of electronic and thermal Enthalpies -805.731543 Eh
Sum of electronic and thermal Free Energies -805.801268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3928 -0.6938 -2.3705 3.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1556 -97.3092 -103.5147 -3.3447 1.7472 -2.5816

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