GENERAL INFO

Title: 000096400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -611.723639860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3677 -0.0002 -0.0001 4.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0705 -93.2271 -83.3093 -0.0011 0.0003 0.6296

JOB |

Energies

Energy Value Units
SCF Done: -611.723639964 Eh
Zero-point correction 0.162373 Eh
Thermal correction to Energy 0.173622 Eh
Thermal correction to Enthalpy 0.174566 Eh
Thermal correction to Gibbs Free Energy 0.124627 Eh
Sum of electronic and zero-point Energies -611.561267 Eh
Sum of electronic and thermal Energies -611.550018 Eh
Sum of electronic and thermal Enthalpies -611.549074 Eh
Sum of electronic and thermal Free Energies -611.599013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3677 0.0000 0.0001 4.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7553 -93.2675 -83.2695 0.0000 -0.0002 0.0134

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