GENERAL INFO

Title: 000021437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 O 3
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: -685.716886546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7881 3.3162 0.0008 7.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3156 -83.3852 -86.5497 -2.7599 -0.0026 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -685.716889595 Eh
Zero-point correction 0.146121 Eh
Thermal correction to Energy 0.156701 Eh
Thermal correction to Enthalpy 0.157645 Eh
Thermal correction to Gibbs Free Energy 0.109669 Eh
Sum of electronic and zero-point Energies -685.570769 Eh
Sum of electronic and thermal Energies -685.560189 Eh
Sum of electronic and thermal Enthalpies -685.559244 Eh
Sum of electronic and thermal Free Energies -685.607220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8269 -3.2355 0.0008 7.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9164 -83.1810 -86.5497 -2.4079 0.0026 0.0013

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