GENERAL INFO

Title: 000001980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 8
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: -987.703892237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0375 -7.7313 0.0396 7.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4813 -100.4632 -118.9229 0.0156 2.1291 -0.0880

JOB |

Energies

Energy Value Units
SCF Done: -987.703907233 Eh
Zero-point correction 0.195099 Eh
Thermal correction to Energy 0.213050 Eh
Thermal correction to Enthalpy 0.213994 Eh
Thermal correction to Gibbs Free Energy 0.143630 Eh
Sum of electronic and zero-point Energies -987.508809 Eh
Sum of electronic and thermal Energies -987.490857 Eh
Sum of electronic and thermal Enthalpies -987.489913 Eh
Sum of electronic and thermal Free Energies -987.560277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 7.7318 -0.0026 7.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6765 -102.0329 -118.7273 -0.0034 -2.9801 -0.0126

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