GENERAL INFO

Title: 000174864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107418
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: -991.752365602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4760 0.7225 1.0380 2.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9170 -123.8643 -121.8896 11.1858 -3.6772 3.5444

JOB |

Energies

Energy Value Units
SCF Done: -991.752399073 Eh
Zero-point correction 0.241396 Eh
Thermal correction to Energy 0.260044 Eh
Thermal correction to Enthalpy 0.260988 Eh
Thermal correction to Gibbs Free Energy 0.194191 Eh
Sum of electronic and zero-point Energies -991.511003 Eh
Sum of electronic and thermal Energies -991.492355 Eh
Sum of electronic and thermal Enthalpies -991.491411 Eh
Sum of electronic and thermal Free Energies -991.558208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4784 -0.7203 1.0334 2.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0285 -122.2408 -122.6655 12.2896 5.4448 -3.0053

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