GENERAL INFO

Title: 000235721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O5
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: -763.430630792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1755 3.4072 0.7301 5.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9603 -90.9371 -89.2066 13.3122 0.2862 -1.2360

JOB |

Energies

Energy Value Units
SCF Done: -763.430628589 Eh
Zero-point correction 0.205015 Eh
Thermal correction to Energy 0.219523 Eh
Thermal correction to Enthalpy 0.220467 Eh
Thermal correction to Gibbs Free Energy 0.164163 Eh
Sum of electronic and zero-point Energies -763.225614 Eh
Sum of electronic and thermal Energies -763.211106 Eh
Sum of electronic and thermal Enthalpies -763.210161 Eh
Sum of electronic and thermal Free Energies -763.266465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3238 3.2987 0.0177 5.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9486 -89.9137 -89.0383 13.8934 -0.0112 0.0000

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