GENERAL INFO

Title: 000257451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O7
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: -1026.70644090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0389 -2.8354 -1.6453 3.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1387 -113.9987 -107.9963 -11.7889 19.5009 -6.0167

JOB |

Energies

Energy Value Units
SCF Done: -1026.70646973 Eh
Zero-point correction 0.208810 Eh
Thermal correction to Energy 0.227313 Eh
Thermal correction to Enthalpy 0.228258 Eh
Thermal correction to Gibbs Free Energy 0.163117 Eh
Sum of electronic and zero-point Energies -1026.497660 Eh
Sum of electronic and thermal Energies -1026.479156 Eh
Sum of electronic and thermal Enthalpies -1026.478212 Eh
Sum of electronic and thermal Free Energies -1026.543352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 -3.2784 -0.0211 3.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6240 -119.2366 -112.7965 0.0361 11.4298 -0.0264

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