GENERAL INFO

Title: 000177685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -914.504753473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0194 4.5506 -0.0044 4.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2628 -111.7952 -110.2876 -0.0021 6.4936 -0.0184

JOB |

Energies

Energy Value Units
SCF Done: -914.504758429 Eh
Zero-point correction 0.208730 Eh
Thermal correction to Energy 0.224892 Eh
Thermal correction to Enthalpy 0.225836 Eh
Thermal correction to Gibbs Free Energy 0.162595 Eh
Sum of electronic and zero-point Energies -914.296029 Eh
Sum of electronic and thermal Energies -914.279867 Eh
Sum of electronic and thermal Enthalpies -914.278923 Eh
Sum of electronic and thermal Free Energies -914.342163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0204 4.5505 0.0095 4.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9748 -111.5132 -110.5758 -0.0151 5.9781 -0.0198

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