GENERAL INFO

Title: 000086385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 5
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: -763.449683000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3629 0.2183 -2.5538 3.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3372 -104.8768 -87.8447 -3.1493 -0.3471 0.7998

JOB |

Energies

Energy Value Units
SCF Done: -763.449679097 Eh
Zero-point correction 0.206691 Eh
Thermal correction to Energy 0.221841 Eh
Thermal correction to Enthalpy 0.222785 Eh
Thermal correction to Gibbs Free Energy 0.162021 Eh
Sum of electronic and zero-point Energies -763.242988 Eh
Sum of electronic and thermal Energies -763.227838 Eh
Sum of electronic and thermal Enthalpies -763.226894 Eh
Sum of electronic and thermal Free Energies -763.287658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3115 -0.1636 2.6043 3.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2682 -105.0275 -87.6827 1.9655 -0.2165 0.7324

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