GENERAL INFO

Title: 000185444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111078
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: -726.261257859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3346 0.1779 0.4921 0.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6557 -85.4930 -90.1214 -2.4988 4.3076 2.8706

JOB |

Energies

Energy Value Units
SCF Done: -726.261230186 Eh
Zero-point correction 0.207023 Eh
Thermal correction to Energy 0.221812 Eh
Thermal correction to Enthalpy 0.222756 Eh
Thermal correction to Gibbs Free Energy 0.164032 Eh
Sum of electronic and zero-point Energies -726.054207 Eh
Sum of electronic and thermal Energies -726.039418 Eh
Sum of electronic and thermal Enthalpies -726.038474 Eh
Sum of electronic and thermal Free Energies -726.097198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2861 0.1041 0.5413 0.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8693 -86.4599 -89.7359 -2.1049 2.0488 3.7539

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