GENERAL INFO

Title: 000114578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94074
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: -726.332335980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2096 0.1244 0.0192 3.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7818 -64.3854 -90.9261 -8.2625 -0.3587 1.7578

JOB |

Energies

Energy Value Units
SCF Done: -726.332302853 Eh
Zero-point correction 0.207964 Eh
Thermal correction to Energy 0.223014 Eh
Thermal correction to Enthalpy 0.223958 Eh
Thermal correction to Gibbs Free Energy 0.164857 Eh
Sum of electronic and zero-point Energies -726.124339 Eh
Sum of electronic and thermal Energies -726.109289 Eh
Sum of electronic and thermal Enthalpies -726.108344 Eh
Sum of electronic and thermal Free Energies -726.167446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2062 -0.1983 0.0083 3.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6124 -66.2191 -91.0409 -11.0052 -0.0007 0.0376

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