GENERAL INFO

Title: 000183311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113409
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: -770.378411558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9175 -0.1796 -0.3508 3.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4762 -88.4017 -107.9675 3.6081 -0.1539 -0.0587

JOB |

Energies

Energy Value Units
SCF Done: -770.378508823 Eh
Zero-point correction 0.330035 Eh
Thermal correction to Energy 0.346674 Eh
Thermal correction to Enthalpy 0.347619 Eh
Thermal correction to Gibbs Free Energy 0.286495 Eh
Sum of electronic and zero-point Energies -770.048473 Eh
Sum of electronic and thermal Energies -770.031834 Eh
Sum of electronic and thermal Enthalpies -770.030890 Eh
Sum of electronic and thermal Free Energies -770.092013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9104 -0.1469 -0.4359 3.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6740 -92.9012 -103.3378 2.7176 -1.5553 -8.3909

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