GENERAL INFO

Title: 000242925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O4
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: -842.947725960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3882 2.4821 0.2007 2.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2735 -102.3340 -109.2986 -4.1177 -1.3086 -4.5662

JOB |

Energies

Energy Value Units
SCF Done: -842.947756743 Eh
Zero-point correction 0.273475 Eh
Thermal correction to Energy 0.289694 Eh
Thermal correction to Enthalpy 0.290639 Eh
Thermal correction to Gibbs Free Energy 0.228792 Eh
Sum of electronic and zero-point Energies -842.674282 Eh
Sum of electronic and thermal Energies -842.658062 Eh
Sum of electronic and thermal Enthalpies -842.657118 Eh
Sum of electronic and thermal Free Energies -842.718964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3175 2.4930 0.1892 2.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1659 -102.5917 -109.2373 -4.0143 -1.3448 -4.5350

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