GENERAL INFO

Title: 000130364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66670
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: -761.042225456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2968 4.4007 -0.1583 4.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2441 -91.8425 -87.5196 -9.4363 -3.1436 1.6415

JOB |

Energies

Energy Value Units
SCF Done: -761.042216840 Eh
Zero-point correction 0.162837 Eh
Thermal correction to Energy 0.176051 Eh
Thermal correction to Enthalpy 0.176995 Eh
Thermal correction to Gibbs Free Energy 0.123017 Eh
Sum of electronic and zero-point Energies -760.879380 Eh
Sum of electronic and thermal Energies -760.866166 Eh
Sum of electronic and thermal Enthalpies -760.865222 Eh
Sum of electronic and thermal Free Energies -760.919200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3185 -4.7884 0.0028 4.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3726 -94.9163 -87.9193 2.5137 -0.0179 -0.0222

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