GENERAL INFO

Title: 000188196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4
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: -726.364851347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5971 2.0555 -0.2924 2.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2556 -95.1001 -83.9459 3.1942 -6.3507 3.0289

JOB |

Energies

Energy Value Units
SCF Done: -726.364864624 Eh
Zero-point correction 0.208011 Eh
Thermal correction to Energy 0.221815 Eh
Thermal correction to Enthalpy 0.222760 Eh
Thermal correction to Gibbs Free Energy 0.164900 Eh
Sum of electronic and zero-point Energies -726.156853 Eh
Sum of electronic and thermal Energies -726.143049 Eh
Sum of electronic and thermal Enthalpies -726.142105 Eh
Sum of electronic and thermal Free Energies -726.199965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6870 -1.9867 -0.2592 2.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7361 -95.0965 -82.6151 -5.3353 5.4286 -0.3053

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