GENERAL INFO

Title: 000258719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4O4
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: -645.471414826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5883 4.6168 -0.0091 5.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8221 -76.1899 -71.7330 8.8282 -0.0231 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -645.471409678 Eh
Zero-point correction 0.108371 Eh
Thermal correction to Energy 0.118370 Eh
Thermal correction to Enthalpy 0.119314 Eh
Thermal correction to Gibbs Free Energy 0.072382 Eh
Sum of electronic and zero-point Energies -645.363039 Eh
Sum of electronic and thermal Energies -645.353040 Eh
Sum of electronic and thermal Enthalpies -645.352095 Eh
Sum of electronic and thermal Free Energies -645.399028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6381 -4.5775 -0.0080 5.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6019 -76.2484 -71.7331 9.0988 0.0234 -0.0091

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