GENERAL INFO

Title: 000202843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121067
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: -725.179054674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9517 3.1580 -4.2172 6.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2823 -82.7866 -87.4473 -9.4181 10.3226 -1.8521

JOB |

Energies

Energy Value Units
SCF Done: -725.178979934 Eh
Zero-point correction 0.187678 Eh
Thermal correction to Energy 0.200650 Eh
Thermal correction to Enthalpy 0.201594 Eh
Thermal correction to Gibbs Free Energy 0.146493 Eh
Sum of electronic and zero-point Energies -724.991302 Eh
Sum of electronic and thermal Energies -724.978330 Eh
Sum of electronic and thermal Enthalpies -724.977386 Eh
Sum of electronic and thermal Free Energies -725.032487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9107 3.8135 3.6684 6.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7557 -82.9475 -87.9696 10.9552 8.5156 0.7066

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