GENERAL INFO

Title: 000000584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8916
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: -685.903793509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3851 0.9489 1.9831 2.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4215 -73.5696 -81.8637 2.1138 7.3184 1.0882

JOB |

Energies

Energy Value Units
SCF Done: -685.903747032 Eh
Zero-point correction 0.158943 Eh
Thermal correction to Energy 0.170495 Eh
Thermal correction to Enthalpy 0.171439 Eh
Thermal correction to Gibbs Free Energy 0.120889 Eh
Sum of electronic and zero-point Energies -685.744804 Eh
Sum of electronic and thermal Energies -685.733252 Eh
Sum of electronic and thermal Enthalpies -685.732308 Eh
Sum of electronic and thermal Free Energies -685.782858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2920 1.0305 -1.9584 2.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6396 -73.2474 -83.0203 -2.5463 6.0998 -0.7662

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