GENERAL INFO

Title: 000078940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -731.154878050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1126 -0.5469 -2.5572 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7016 -89.0447 -95.3766 2.7379 -2.7530 -4.1523

JOB |

Energies

Energy Value Units
SCF Done: -731.154819751 Eh
Zero-point correction 0.295810 Eh
Thermal correction to Energy 0.314650 Eh
Thermal correction to Enthalpy 0.315594 Eh
Thermal correction to Gibbs Free Energy 0.246805 Eh
Sum of electronic and zero-point Energies -730.859009 Eh
Sum of electronic and thermal Energies -730.840170 Eh
Sum of electronic and thermal Enthalpies -730.839226 Eh
Sum of electronic and thermal Free Energies -730.908014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2916 -0.6792 2.4385 2.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3240 -87.2781 -97.5397 -2.4976 3.1062 -0.6816

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