GENERAL INFO

Title: 000074974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -762.064664388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2210 0.1932 -1.2997 1.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7969 -79.0491 -98.9115 -9.6354 -6.1578 -4.6645

JOB |

Energies

Energy Value Units
SCF Done: -762.064667614 Eh
Zero-point correction 0.171493 Eh
Thermal correction to Energy 0.183755 Eh
Thermal correction to Enthalpy 0.184699 Eh
Thermal correction to Gibbs Free Energy 0.132265 Eh
Sum of electronic and zero-point Energies -761.893175 Eh
Sum of electronic and thermal Energies -761.880913 Eh
Sum of electronic and thermal Enthalpies -761.879969 Eh
Sum of electronic and thermal Free Energies -761.932402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2335 -0.1930 1.2879 1.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9407 -78.6737 -99.1608 9.5046 6.2534 -4.2854

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