GENERAL INFO

Title: 000234889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4
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: -727.544786734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5868 0.4630 -0.3127 2.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9569 -88.4157 -89.3963 8.7554 3.6571 1.5867

JOB |

Energies

Energy Value Units
SCF Done: -727.544768255 Eh
Zero-point correction 0.230172 Eh
Thermal correction to Energy 0.245300 Eh
Thermal correction to Enthalpy 0.246244 Eh
Thermal correction to Gibbs Free Energy 0.186391 Eh
Sum of electronic and zero-point Energies -727.314596 Eh
Sum of electronic and thermal Energies -727.299468 Eh
Sum of electronic and thermal Enthalpies -727.298524 Eh
Sum of electronic and thermal Free Energies -727.358377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5851 -0.0915 0.5603 2.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3236 -85.5658 -90.0165 -12.1645 -2.1555 1.7183

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