GENERAL INFO

Title: 000293167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190779
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: -879.991030923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9733 2.5758 3.8658 4.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3720 -105.2249 -101.0285 -0.5926 -4.4746 -3.1591

JOB |

Energies

Energy Value Units
SCF Done: -879.990951427 Eh
Zero-point correction 0.267559 Eh
Thermal correction to Energy 0.286637 Eh
Thermal correction to Enthalpy 0.287581 Eh
Thermal correction to Gibbs Free Energy 0.218226 Eh
Sum of electronic and zero-point Energies -879.723392 Eh
Sum of electronic and thermal Energies -879.704315 Eh
Sum of electronic and thermal Enthalpies -879.703371 Eh
Sum of electronic and thermal Free Energies -879.772725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3789 4.0141 2.5032 4.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9837 -102.5109 -104.8393 3.9742 -0.7860 -4.0818

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