GENERAL INFO

Title: 000106648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -723.960364244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5967 -5.2940 -0.2064 9.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5081 -81.4029 -86.5252 11.0995 -0.9905 -0.2603

JOB |

Energies

Energy Value Units
SCF Done: -723.960366807 Eh
Zero-point correction 0.166262 Eh
Thermal correction to Energy 0.178150 Eh
Thermal correction to Enthalpy 0.179094 Eh
Thermal correction to Gibbs Free Energy 0.128345 Eh
Sum of electronic and zero-point Energies -723.794104 Eh
Sum of electronic and thermal Energies -723.782217 Eh
Sum of electronic and thermal Enthalpies -723.781273 Eh
Sum of electronic and thermal Free Energies -723.832022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6453 -5.2234 0.2087 9.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5081 -80.8764 -86.5437 -11.1122 -0.8165 0.1722

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