GENERAL INFO

Title: 000011768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -913.329858066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0231 -2.1315 -0.0035 2.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8981 -119.1311 -110.4879 -3.4779 0.0056 0.0210

JOB |

Energies

Energy Value Units
SCF Done: -913.329866385 Eh
Zero-point correction 0.187664 Eh
Thermal correction to Energy 0.202091 Eh
Thermal correction to Enthalpy 0.203035 Eh
Thermal correction to Gibbs Free Energy 0.146928 Eh
Sum of electronic and zero-point Energies -913.142203 Eh
Sum of electronic and thermal Energies -913.127775 Eh
Sum of electronic and thermal Enthalpies -913.126831 Eh
Sum of electronic and thermal Free Energies -913.182938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0004 -2.1422 0.0035 2.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6239 -119.3338 -110.4879 2.8827 0.0056 -0.0208

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