GENERAL INFO

Title: 000184994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111744
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: -770.378911224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9039 -0.0566 -0.5058 1.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1142 -115.0230 -91.5186 0.8160 -0.4391 -1.1464

JOB |

Energies

Energy Value Units
SCF Done: -770.378906308 Eh
Zero-point correction 0.330350 Eh
Thermal correction to Energy 0.346818 Eh
Thermal correction to Enthalpy 0.347762 Eh
Thermal correction to Gibbs Free Energy 0.287248 Eh
Sum of electronic and zero-point Energies -770.048557 Eh
Sum of electronic and thermal Energies -770.032088 Eh
Sum of electronic and thermal Enthalpies -770.031144 Eh
Sum of electronic and thermal Free Energies -770.091659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9045 -0.0744 0.5013 1.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0925 -114.9730 -91.5615 -1.1309 -0.4491 1.4003

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