GENERAL INFO

Title: 000158310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -725.163836037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9338 5.6942 -0.1162 6.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2448 -93.1487 -88.5516 -8.8359 1.7369 -2.2300

JOB |

Energies

Energy Value Units
SCF Done: -725.163850567 Eh
Zero-point correction 0.187148 Eh
Thermal correction to Energy 0.200465 Eh
Thermal correction to Enthalpy 0.201410 Eh
Thermal correction to Gibbs Free Energy 0.147941 Eh
Sum of electronic and zero-point Energies -724.976703 Eh
Sum of electronic and thermal Energies -724.963385 Eh
Sum of electronic and thermal Enthalpies -724.962441 Eh
Sum of electronic and thermal Free Energies -725.015909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8410 -4.6286 0.0006 6.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0791 -97.8290 -88.7633 -1.0041 0.0050 0.0037

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