GENERAL INFO

Title: 000238816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4
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: -806.000785766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1014 -4.1493 -0.5015 4.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2479 -93.9183 -104.5365 -2.4242 3.2745 -1.9698

JOB |

Energies

Energy Value Units
SCF Done: -806.000777774 Eh
Zero-point correction 0.287971 Eh
Thermal correction to Energy 0.305289 Eh
Thermal correction to Enthalpy 0.306234 Eh
Thermal correction to Gibbs Free Energy 0.240312 Eh
Sum of electronic and zero-point Energies -805.712807 Eh
Sum of electronic and thermal Energies -805.695488 Eh
Sum of electronic and thermal Enthalpies -805.694544 Eh
Sum of electronic and thermal Free Energies -805.760466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4429 3.9617 -1.2601 4.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3956 -97.6056 -100.7521 1.1362 -5.1209 -4.9110

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