GENERAL INFO

Title: 000192207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -685.905445625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8133 0.0082 -0.0033 0.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6613 -92.2685 -72.8299 -4.3623 -0.1050 -0.2484

JOB |

Energies

Energy Value Units
SCF Done: -685.905482070 Eh
Zero-point correction 0.157574 Eh
Thermal correction to Energy 0.169431 Eh
Thermal correction to Enthalpy 0.170375 Eh
Thermal correction to Gibbs Free Energy 0.117714 Eh
Sum of electronic and zero-point Energies -685.747908 Eh
Sum of electronic and thermal Energies -685.736052 Eh
Sum of electronic and thermal Enthalpies -685.735107 Eh
Sum of electronic and thermal Free Energies -685.787768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8132 -0.0020 -0.0094 0.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4538 -73.4751 -91.6165 -0.8484 4.3327 3.4913

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