GENERAL INFO

Title: 000069475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -496.315892703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2454 1.2727 0.0407 3.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8294 -60.6455 -65.9536 7.8445 0.1308 0.0797

JOB |

Energies

Energy Value Units
SCF Done: -496.315893137 Eh
Zero-point correction 0.121805 Eh
Thermal correction to Energy 0.131380 Eh
Thermal correction to Enthalpy 0.132324 Eh
Thermal correction to Gibbs Free Energy 0.085099 Eh
Sum of electronic and zero-point Energies -496.194088 Eh
Sum of electronic and thermal Energies -496.184513 Eh
Sum of electronic and thermal Enthalpies -496.183569 Eh
Sum of electronic and thermal Free Energies -496.230794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2339 1.3022 0.0012 3.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0818 -60.8350 -65.9547 -7.6982 -0.0068 -0.0085

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