GENERAL INFO

Title: 000111444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88470
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: -770.419071951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7268 -0.6935 -2.6990 2.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4819 -87.5751 -101.7685 -2.9329 -4.5365 -5.1319

JOB |

Energies

Energy Value Units
SCF Done: -770.419064841 Eh
Zero-point correction 0.323381 Eh
Thermal correction to Energy 0.342776 Eh
Thermal correction to Enthalpy 0.343720 Eh
Thermal correction to Gibbs Free Energy 0.271579 Eh
Sum of electronic and zero-point Energies -770.095684 Eh
Sum of electronic and thermal Energies -770.076289 Eh
Sum of electronic and thermal Enthalpies -770.075345 Eh
Sum of electronic and thermal Free Energies -770.147486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4010 -0.9784 2.6789 2.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5039 -90.0321 -101.7018 5.2326 -3.3213 7.1075

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