GENERAL INFO

Title: 000068119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -684.650967107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0125 -0.0011 0.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1839 -81.4591 -83.8164 0.2646 -9.7677 -0.0366

JOB |

Energies

Energy Value Units
SCF Done: -684.650964441 Eh
Zero-point correction 0.135800 Eh
Thermal correction to Energy 0.147215 Eh
Thermal correction to Enthalpy 0.148160 Eh
Thermal correction to Gibbs Free Energy 0.096138 Eh
Sum of electronic and zero-point Energies -684.515164 Eh
Sum of electronic and thermal Energies -684.503749 Eh
Sum of electronic and thermal Enthalpies -684.502805 Eh
Sum of electronic and thermal Free Energies -684.554827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0013 -0.0125 0.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8708 -85.1279 -81.4502 -6.4602 -0.0076 0.0032

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