GENERAL INFO

Title: 000190247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116548
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: -726.351184957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3407 2.4330 0.3404 2.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1277 -96.3112 -88.4605 3.8571 -1.5175 -1.7640

JOB |

Energies

Energy Value Units
SCF Done: -726.351187731 Eh
Zero-point correction 0.209635 Eh
Thermal correction to Energy 0.223851 Eh
Thermal correction to Enthalpy 0.224795 Eh
Thermal correction to Gibbs Free Energy 0.166421 Eh
Sum of electronic and zero-point Energies -726.141552 Eh
Sum of electronic and thermal Energies -726.127337 Eh
Sum of electronic and thermal Enthalpies -726.126393 Eh
Sum of electronic and thermal Free Energies -726.184767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2677 -2.4555 -0.2257 2.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2286 -96.1925 -88.3931 -4.6505 1.0647 -1.2512

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