GENERAL INFO

Title: 000010639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7477
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: -991.808707141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1400 -0.1143 0.0108 5.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2919 -135.0267 -122.7893 -20.6920 -0.1564 -0.2065

JOB |

Energies

Energy Value Units
SCF Done: -991.808705479 Eh
Zero-point correction 0.241477 Eh
Thermal correction to Energy 0.259539 Eh
Thermal correction to Enthalpy 0.260483 Eh
Thermal correction to Gibbs Free Energy 0.195075 Eh
Sum of electronic and zero-point Energies -991.567229 Eh
Sum of electronic and thermal Energies -991.549166 Eh
Sum of electronic and thermal Enthalpies -991.548222 Eh
Sum of electronic and thermal Free Energies -991.613630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1407 0.0757 -0.0012 5.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4719 -135.3435 -122.7863 -19.9350 0.0306 0.0038

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