GENERAL INFO

Title: 000040706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27864
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: -770.400101837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9372 -1.5949 -1.7615 3.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3659 -89.7217 -102.0759 -4.9715 -2.1706 0.7950

JOB |

Energies

Energy Value Units
SCF Done: -770.400066212 Eh
Zero-point correction 0.322331 Eh
Thermal correction to Energy 0.342418 Eh
Thermal correction to Enthalpy 0.343362 Eh
Thermal correction to Gibbs Free Energy 0.273730 Eh
Sum of electronic and zero-point Energies -770.077736 Eh
Sum of electronic and thermal Energies -770.057648 Eh
Sum of electronic and thermal Enthalpies -770.056704 Eh
Sum of electronic and thermal Free Energies -770.126336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2000 -2.2537 1.6970 3.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8214 -93.1098 -101.8405 4.4157 -1.3529 0.4037

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