GENERAL INFO

Title: 000148013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 8
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: -1332.56232924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2093 -7.6452 0.0784 7.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6056 -155.5973 -145.5798 -39.5999 -1.3075 -3.7628

JOB |

Energies

Energy Value Units
SCF Done: -1332.56227643 Eh
Zero-point correction 0.292609 Eh
Thermal correction to Energy 0.316067 Eh
Thermal correction to Enthalpy 0.317012 Eh
Thermal correction to Gibbs Free Energy 0.238946 Eh
Sum of electronic and zero-point Energies -1332.269667 Eh
Sum of electronic and thermal Energies -1332.246209 Eh
Sum of electronic and thermal Enthalpies -1332.245265 Eh
Sum of electronic and thermal Free Energies -1332.323331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3236 7.5735 0.8949 7.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6571 -152.8192 -146.9015 38.7583 6.5579 -5.4764

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