GENERAL INFO

Title: 000222208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130107
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: -880.007033964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2203 -1.2375 -0.6563 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8968 -100.0548 -104.9262 3.7419 3.4365 -8.6380

JOB |

Energies

Energy Value Units
SCF Done: -880.007002727 Eh
Zero-point correction 0.267954 Eh
Thermal correction to Energy 0.285920 Eh
Thermal correction to Enthalpy 0.286864 Eh
Thermal correction to Gibbs Free Energy 0.219149 Eh
Sum of electronic and zero-point Energies -879.739048 Eh
Sum of electronic and thermal Energies -879.721083 Eh
Sum of electronic and thermal Enthalpies -879.720139 Eh
Sum of electronic and thermal Free Energies -879.787854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3459 0.3001 -1.1395 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8901 -93.8372 -111.7821 0.4680 -3.6348 1.7506

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