GENERAL INFO

Title: 000298136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6O5
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: -759.846370009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5400 -6.4986 1.4119 7.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1697 -84.0901 -85.4405 0.5504 5.0268 -3.9924

JOB |

Energies

Energy Value Units
SCF Done: -759.846362358 Eh
Zero-point correction 0.140346 Eh
Thermal correction to Energy 0.152235 Eh
Thermal correction to Enthalpy 0.153179 Eh
Thermal correction to Gibbs Free Energy 0.101735 Eh
Sum of electronic and zero-point Energies -759.706016 Eh
Sum of electronic and thermal Energies -759.694127 Eh
Sum of electronic and thermal Enthalpies -759.693183 Eh
Sum of electronic and thermal Free Energies -759.744628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3342 6.4439 1.9251 7.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0513 -83.2965 -86.1388 0.5256 -6.7510 4.2926

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