GENERAL INFO

Title: 000245986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O4
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: -769.227911716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2188 -0.6935 0.0948 1.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4989 -99.8639 -96.9951 6.1841 4.0059 -3.5466

JOB |

Energies

Energy Value Units
SCF Done: -769.227810696 Eh
Zero-point correction 0.304811 Eh
Thermal correction to Energy 0.322007 Eh
Thermal correction to Enthalpy 0.322951 Eh
Thermal correction to Gibbs Free Energy 0.258443 Eh
Sum of electronic and zero-point Energies -768.923000 Eh
Sum of electronic and thermal Energies -768.905804 Eh
Sum of electronic and thermal Enthalpies -768.904860 Eh
Sum of electronic and thermal Free Energies -768.969367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2352 0.6113 -0.2760 1.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2441 -101.8751 -95.2850 -6.9245 -2.0816 -2.1825

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