GENERAL INFO

Title: 000065737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1138.78283533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6636 2.4772 -0.0014 2.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8809 -124.0205 -126.4592 -0.5552 -0.0062 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1138.78283190 Eh
Zero-point correction 0.198392 Eh
Thermal correction to Energy 0.215955 Eh
Thermal correction to Enthalpy 0.216900 Eh
Thermal correction to Gibbs Free Energy 0.154415 Eh
Sum of electronic and zero-point Energies -1138.584440 Eh
Sum of electronic and thermal Energies -1138.566876 Eh
Sum of electronic and thermal Enthalpies -1138.565932 Eh
Sum of electronic and thermal Free Energies -1138.628417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6905 2.4589 0.0014 2.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9157 -124.0560 -126.4592 0.6219 -0.0066 -0.0051

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