GENERAL INFO

Title: 000023368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -770.423245698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0002 -0.9655 0.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5342 -99.7703 -88.4838 -0.6587 -0.0074 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -770.423216831 Eh
Zero-point correction 0.324190 Eh
Thermal correction to Energy 0.343887 Eh
Thermal correction to Enthalpy 0.344831 Eh
Thermal correction to Gibbs Free Energy 0.274063 Eh
Sum of electronic and zero-point Energies -770.099027 Eh
Sum of electronic and thermal Energies -770.079330 Eh
Sum of electronic and thermal Enthalpies -770.078386 Eh
Sum of electronic and thermal Free Energies -770.149153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.9656 -0.0020 0.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5561 -88.8588 -99.7496 0.0009 -0.8072 0.0023

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