GENERAL INFO

Title: 000226203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O5
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: -880.014085311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9929 -0.0090 -1.7004 1.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6441 -96.3649 -110.0333 -2.5828 -9.4226 -0.3290

JOB |

Energies

Energy Value Units
SCF Done: -880.013988841 Eh
Zero-point correction 0.268533 Eh
Thermal correction to Energy 0.286922 Eh
Thermal correction to Enthalpy 0.287866 Eh
Thermal correction to Gibbs Free Energy 0.219384 Eh
Sum of electronic and zero-point Energies -879.745456 Eh
Sum of electronic and thermal Energies -879.727067 Eh
Sum of electronic and thermal Enthalpies -879.726123 Eh
Sum of electronic and thermal Free Energies -879.794605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9922 -0.2951 -1.6744 1.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1040 -96.7169 -109.5882 -0.7274 9.4212 -2.4348

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