GENERAL INFO

Title: 000201056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119755
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: -684.474219469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -2.2100 -0.0110 2.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4885 -74.9942 -82.2350 -0.0099 6.9129 0.0419

JOB |

Energies

Energy Value Units
SCF Done: -684.474224866 Eh
Zero-point correction 0.127904 Eh
Thermal correction to Energy 0.142987 Eh
Thermal correction to Enthalpy 0.143931 Eh
Thermal correction to Gibbs Free Energy 0.081603 Eh
Sum of electronic and zero-point Energies -684.346321 Eh
Sum of electronic and thermal Energies -684.331238 Eh
Sum of electronic and thermal Enthalpies -684.330293 Eh
Sum of electronic and thermal Free Energies -684.392622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 2.2100 2.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9632 -82.7599 -76.0236 5.5553 0.0025 -0.0015

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