GENERAL INFO

Title: 000056278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 O 4
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: -722.746282943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8823 1.5257 1.4400 9.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4075 -89.5056 -84.7168 3.6800 -5.9259 0.0660

JOB |

Energies

Energy Value Units
SCF Done: -722.746285877 Eh
Zero-point correction 0.141198 Eh
Thermal correction to Energy 0.153309 Eh
Thermal correction to Enthalpy 0.154253 Eh
Thermal correction to Gibbs Free Energy 0.101548 Eh
Sum of electronic and zero-point Energies -722.605088 Eh
Sum of electronic and thermal Energies -722.592977 Eh
Sum of electronic and thermal Enthalpies -722.592033 Eh
Sum of electronic and thermal Free Energies -722.644738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8543 1.5706 1.5590 9.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3418 -89.5129 -84.9812 3.6721 -6.2567 -0.1776

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