GENERAL INFO

Title: 000007829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5803
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: -770.400012906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0159 0.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6559 -108.9796 -94.7897 -16.4146 -0.0094 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -770.400011927 Eh
Zero-point correction 0.324018 Eh
Thermal correction to Energy 0.344546 Eh
Thermal correction to Enthalpy 0.345491 Eh
Thermal correction to Gibbs Free Energy 0.269344 Eh
Sum of electronic and zero-point Energies -770.075993 Eh
Sum of electronic and thermal Energies -770.055465 Eh
Sum of electronic and thermal Enthalpies -770.054521 Eh
Sum of electronic and thermal Free Energies -770.130668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0159 0.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5775 -109.0581 -94.7902 -16.3321 -0.0053 -0.0020

Report data Creative Commons License
This HTML file Creative Commons License