GENERAL INFO

Title: 000190782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -842.879691997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1266 -1.0063 3.5987 3.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3938 -111.3727 -102.7514 26.2905 8.9455 -3.0942

JOB |

Energies

Energy Value Units
SCF Done: -842.879642189 Eh
Zero-point correction 0.272851 Eh
Thermal correction to Energy 0.288791 Eh
Thermal correction to Enthalpy 0.289736 Eh
Thermal correction to Gibbs Free Energy 0.230609 Eh
Sum of electronic and zero-point Energies -842.606791 Eh
Sum of electronic and thermal Energies -842.590851 Eh
Sum of electronic and thermal Enthalpies -842.589907 Eh
Sum of electronic and thermal Free Energies -842.649034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2633 -0.7403 3.6178 3.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6974 -124.3835 -102.7680 21.8898 7.7646 -6.2345

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