GENERAL INFO

Title: 000078907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 O 2
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: -572.497322240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4392 3.3180 -0.0015 5.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1930 -65.6359 -76.9529 -9.1997 0.0042 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -572.497318325 Eh
Zero-point correction 0.136777 Eh
Thermal correction to Energy 0.145435 Eh
Thermal correction to Enthalpy 0.146379 Eh
Thermal correction to Gibbs Free Energy 0.103040 Eh
Sum of electronic and zero-point Energies -572.360541 Eh
Sum of electronic and thermal Energies -572.351883 Eh
Sum of electronic and thermal Enthalpies -572.350939 Eh
Sum of electronic and thermal Free Energies -572.394279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5328 3.1890 0.0015 5.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4524 -64.9987 -76.9527 8.7058 0.0049 -0.0024

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