GENERAL INFO

Title: 000184662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 5
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: -761.034940209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7474 -0.2273 1.1664 3.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1133 -80.1903 -87.9990 -7.3716 0.1990 -0.5240

JOB |

Energies

Energy Value Units
SCF Done: -761.034909303 Eh
Zero-point correction 0.161968 Eh
Thermal correction to Energy 0.175444 Eh
Thermal correction to Enthalpy 0.176388 Eh
Thermal correction to Gibbs Free Energy 0.122101 Eh
Sum of electronic and zero-point Energies -760.872942 Eh
Sum of electronic and thermal Energies -760.859465 Eh
Sum of electronic and thermal Enthalpies -760.858521 Eh
Sum of electronic and thermal Free Energies -760.912808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7296 0.4882 1.1432 3.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4452 -80.2767 -87.3968 -7.1115 0.5425 -0.9714

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