GENERAL INFO

Title: 000123089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -727.502446316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7939 -0.9340 2.0198 5.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7884 -72.5517 -92.5647 -16.1307 7.3851 2.2302

JOB |

Energies

Energy Value Units
SCF Done: -727.502407650 Eh
Zero-point correction 0.228612 Eh
Thermal correction to Energy 0.245017 Eh
Thermal correction to Enthalpy 0.245961 Eh
Thermal correction to Gibbs Free Energy 0.184764 Eh
Sum of electronic and zero-point Energies -727.273796 Eh
Sum of electronic and thermal Energies -727.257390 Eh
Sum of electronic and thermal Enthalpies -727.256446 Eh
Sum of electronic and thermal Free Energies -727.317643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6755 -1.3198 2.0806 5.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3195 -74.5694 -92.7732 -16.6118 6.2751 4.1729

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