GENERAL INFO

Title: 000156602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 O 4
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: -569.319678376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8223 -3.4575 -0.0665 5.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0406 -64.0136 -61.0286 -2.6887 0.4560 0.2424

JOB |

Energies

Energy Value Units
SCF Done: -569.319675012 Eh
Zero-point correction 0.096121 Eh
Thermal correction to Energy 0.105423 Eh
Thermal correction to Enthalpy 0.106367 Eh
Thermal correction to Gibbs Free Energy 0.060639 Eh
Sum of electronic and zero-point Energies -569.223554 Eh
Sum of electronic and thermal Energies -569.214252 Eh
Sum of electronic and thermal Enthalpies -569.213308 Eh
Sum of electronic and thermal Free Energies -569.259036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8778 -3.3793 -0.0075 5.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5826 -64.1375 -61.0025 -2.5803 0.0545 -0.0051

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