GENERAL INFO

Title: 000154313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97779
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: -726.243397786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5101 0.4408 -3.0289 3.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2184 -75.7963 -91.4680 2.2703 -10.5529 1.8413

JOB |

Energies

Energy Value Units
SCF Done: -726.243392192 Eh
Zero-point correction 0.206804 Eh
Thermal correction to Energy 0.221193 Eh
Thermal correction to Enthalpy 0.222138 Eh
Thermal correction to Gibbs Free Energy 0.165606 Eh
Sum of electronic and zero-point Energies -726.036588 Eh
Sum of electronic and thermal Energies -726.022199 Eh
Sum of electronic and thermal Enthalpies -726.021255 Eh
Sum of electronic and thermal Free Energies -726.077787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6158 0.2571 -3.0304 3.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4283 -75.4987 -93.7481 1.3197 -10.5478 0.3490

Report data Creative Commons License
This HTML file Creative Commons License