GENERAL INFO

Title: 000022904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -769.207768058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8353 2.6791 0.4306 2.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8820 -93.6325 -103.1575 -0.8979 11.0527 2.7048

JOB |

Energies

Energy Value Units
SCF Done: -769.207779314 Eh
Zero-point correction 0.301872 Eh
Thermal correction to Energy 0.320991 Eh
Thermal correction to Enthalpy 0.321935 Eh
Thermal correction to Gibbs Free Energy 0.248703 Eh
Sum of electronic and zero-point Energies -768.905907 Eh
Sum of electronic and thermal Energies -768.886789 Eh
Sum of electronic and thermal Enthalpies -768.885844 Eh
Sum of electronic and thermal Free Energies -768.959076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8535 -2.6825 -0.3699 2.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0128 -93.6473 -103.2538 0.4830 -11.0793 2.5628

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