GENERAL INFO

Title: 000010395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -573.489663777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8675 2.6413 2.1369 4.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0904 -72.5776 -71.3167 -8.1226 -7.7200 0.5483

JOB |

Energies

Energy Value Units
SCF Done: -573.489644311 Eh
Zero-point correction 0.150706 Eh
Thermal correction to Energy 0.163487 Eh
Thermal correction to Enthalpy 0.164431 Eh
Thermal correction to Gibbs Free Energy 0.109422 Eh
Sum of electronic and zero-point Energies -573.338938 Eh
Sum of electronic and thermal Energies -573.326157 Eh
Sum of electronic and thermal Enthalpies -573.325213 Eh
Sum of electronic and thermal Free Energies -573.380222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0769 3.2039 0.1821 4.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6195 -69.9252 -72.4586 -8.6149 -2.3753 -0.1175

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