GENERAL INFO

Title: 000089570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57992
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: -770.412692383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4687 0.1303 -2.5974 2.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9127 -103.1959 -97.1016 -3.2701 6.9537 1.0674

JOB |

Energies

Energy Value Units
SCF Done: -770.412708759 Eh
Zero-point correction 0.323233 Eh
Thermal correction to Energy 0.343720 Eh
Thermal correction to Enthalpy 0.344664 Eh
Thermal correction to Gibbs Free Energy 0.269671 Eh
Sum of electronic and zero-point Energies -770.089475 Eh
Sum of electronic and thermal Energies -770.068989 Eh
Sum of electronic and thermal Enthalpies -770.068045 Eh
Sum of electronic and thermal Free Energies -770.143038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4657 0.0639 2.6004 2.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9065 -102.2514 -97.3443 3.6700 -7.7097 0.4578

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