GENERAL INFO

Title: 000159926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 5
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: -991.794396471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6571 2.2732 -0.0004 4.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2429 -129.1591 -122.8444 -6.7427 0.0003 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -991.794396869 Eh
Zero-point correction 0.241872 Eh
Thermal correction to Energy 0.260219 Eh
Thermal correction to Enthalpy 0.261164 Eh
Thermal correction to Gibbs Free Energy 0.195883 Eh
Sum of electronic and zero-point Energies -991.552525 Eh
Sum of electronic and thermal Energies -991.534177 Eh
Sum of electronic and thermal Enthalpies -991.533233 Eh
Sum of electronic and thermal Free Energies -991.598514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6736 2.2463 0.0004 4.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4020 -129.4273 -122.8444 6.0838 0.0014 -0.0056

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