GENERAL INFO

Title: 000252253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O8
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: -949.685145558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7613 -3.0834 3.9435 5.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6343 -94.7870 -102.3863 3.5064 -0.8008 9.8346

JOB |

Energies

Energy Value Units
SCF Done: -949.685174621 Eh
Zero-point correction 0.192465 Eh
Thermal correction to Energy 0.208907 Eh
Thermal correction to Enthalpy 0.209851 Eh
Thermal correction to Gibbs Free Energy 0.146885 Eh
Sum of electronic and zero-point Energies -949.492710 Eh
Sum of electronic and thermal Energies -949.476268 Eh
Sum of electronic and thermal Enthalpies -949.475323 Eh
Sum of electronic and thermal Free Energies -949.538290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3012 3.1468 -3.7475 5.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5381 -94.5152 -101.0797 -5.3194 2.1158 10.3952

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