GENERAL INFO

Title: 000226343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O6
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: -1068.08536105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8936 -4.0790 3.6039 5.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8158 -116.0635 -124.0300 -7.7102 -20.6243 9.7521

JOB |

Energies

Energy Value Units
SCF Done: -1068.08532390 Eh
Zero-point correction 0.266248 Eh
Thermal correction to Energy 0.287270 Eh
Thermal correction to Enthalpy 0.288215 Eh
Thermal correction to Gibbs Free Energy 0.214456 Eh
Sum of electronic and zero-point Energies -1067.819076 Eh
Sum of electronic and thermal Energies -1067.798053 Eh
Sum of electronic and thermal Enthalpies -1067.797109 Eh
Sum of electronic and thermal Free Energies -1067.870868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8934 2.2507 -4.9563 5.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6294 -112.1763 -131.7926 16.0638 14.9342 3.0663

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