GENERAL INFO

Title: 000146252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 4
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: -879.774354637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6833 -5.3083 -0.9382 6.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9251 -122.1686 -109.7967 16.9483 -5.0180 3.8609

JOB |

Energies

Energy Value Units
SCF Done: -879.774392027 Eh
Zero-point correction 0.254942 Eh
Thermal correction to Energy 0.271727 Eh
Thermal correction to Enthalpy 0.272671 Eh
Thermal correction to Gibbs Free Energy 0.211198 Eh
Sum of electronic and zero-point Energies -879.519450 Eh
Sum of electronic and thermal Energies -879.502665 Eh
Sum of electronic and thermal Enthalpies -879.501721 Eh
Sum of electronic and thermal Free Energies -879.563194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8773 -5.1876 0.8245 6.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1401 -121.0059 -110.0593 -18.5721 -4.8288 -4.1204

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