GENERAL INFO

Title: 000240209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4
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: -770.397049475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1810 0.2191 -1.0389 1.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0555 -101.7845 -95.7032 -5.7554 2.0865 4.1595

JOB |

Energies

Energy Value Units
SCF Done: -770.397027531 Eh
Zero-point correction 0.325453 Eh
Thermal correction to Energy 0.343794 Eh
Thermal correction to Enthalpy 0.344739 Eh
Thermal correction to Gibbs Free Energy 0.280093 Eh
Sum of electronic and zero-point Energies -770.071575 Eh
Sum of electronic and thermal Energies -770.053233 Eh
Sum of electronic and thermal Enthalpies -770.052289 Eh
Sum of electronic and thermal Free Energies -770.116934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1743 -0.3342 -1.0090 1.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0813 -102.6008 -94.8335 -5.9715 -1.4375 -3.4188

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