GENERAL INFO

Title: 000079881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -686.886873206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7550 -2.4617 1.3293 4.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9696 -88.6797 -89.6613 0.7813 3.2167 0.8787

JOB |

Energies

Energy Value Units
SCF Done: -686.886867027 Eh
Zero-point correction 0.167212 Eh
Thermal correction to Energy 0.179066 Eh
Thermal correction to Enthalpy 0.180011 Eh
Thermal correction to Gibbs Free Energy 0.128996 Eh
Sum of electronic and zero-point Energies -686.719655 Eh
Sum of electronic and thermal Energies -686.707801 Eh
Sum of electronic and thermal Enthalpies -686.706856 Eh
Sum of electronic and thermal Free Energies -686.757871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8360 -3.6557 0.7224 4.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5917 -87.0469 -88.5814 4.0546 3.3905 1.7602

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