GENERAL INFO

Title: 000291580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181763
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: -880.015327938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2095 -0.7608 0.3819 5.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0321 -104.8828 -105.2762 7.8470 -6.1557 -3.9426

JOB |

Energies

Energy Value Units
SCF Done: -880.015312762 Eh
Zero-point correction 0.266947 Eh
Thermal correction to Energy 0.286003 Eh
Thermal correction to Enthalpy 0.286947 Eh
Thermal correction to Gibbs Free Energy 0.218036 Eh
Sum of electronic and zero-point Energies -879.748366 Eh
Sum of electronic and thermal Energies -879.729309 Eh
Sum of electronic and thermal Enthalpies -879.728365 Eh
Sum of electronic and thermal Free Energies -879.797277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9747 1.3987 1.0755 5.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5093 -105.4102 -107.7264 -5.8456 -2.3104 2.0208

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