GENERAL INFO

Title: 000213192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O6
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: -956.322490193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8836 2.1578 -1.5639 3.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3886 -120.1217 -115.0791 -3.3272 1.2493 13.4907

JOB |

Energies

Energy Value Units
SCF Done: -956.322479777 Eh
Zero-point correction 0.296460 Eh
Thermal correction to Energy 0.314854 Eh
Thermal correction to Enthalpy 0.315798 Eh
Thermal correction to Gibbs Free Energy 0.249543 Eh
Sum of electronic and zero-point Energies -956.026020 Eh
Sum of electronic and thermal Energies -956.007626 Eh
Sum of electronic and thermal Enthalpies -956.006682 Eh
Sum of electronic and thermal Free Energies -956.072937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8664 -2.3547 -1.2726 3.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6213 -122.4088 -112.5551 -2.8560 -0.6801 -12.5707

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