GENERAL INFO

Title: 000142768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108357
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: -725.129260270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0593 -2.3558 1.5108 4.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6817 -79.9477 -88.7735 18.3066 -1.8987 1.0429

JOB |

Energies

Energy Value Units
SCF Done: -725.129309032 Eh
Zero-point correction 0.186196 Eh
Thermal correction to Energy 0.199111 Eh
Thermal correction to Enthalpy 0.200055 Eh
Thermal correction to Gibbs Free Energy 0.147064 Eh
Sum of electronic and zero-point Energies -724.943113 Eh
Sum of electronic and thermal Energies -724.930198 Eh
Sum of electronic and thermal Enthalpies -724.929254 Eh
Sum of electronic and thermal Free Energies -724.982245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9941 2.3756 1.6071 4.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2798 -79.5000 -88.6451 18.5688 0.8667 -2.8933

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