GENERAL INFO

Title: 000249725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O5
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: -881.184903431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7803 0.9638 -1.7697 2.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4921 -106.8746 -107.6865 -2.2494 -0.1421 7.5959

JOB |

Energies

Energy Value Units
SCF Done: -881.184926615 Eh
Zero-point correction 0.289407 Eh
Thermal correction to Energy 0.309105 Eh
Thermal correction to Enthalpy 0.310049 Eh
Thermal correction to Gibbs Free Energy 0.239060 Eh
Sum of electronic and zero-point Energies -880.895520 Eh
Sum of electronic and thermal Energies -880.875822 Eh
Sum of electronic and thermal Enthalpies -880.874877 Eh
Sum of electronic and thermal Free Energies -880.945866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7485 0.8477 1.8415 2.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6909 -105.3882 -109.5377 3.1815 0.2073 -7.5154

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