GENERAL INFO

Title: 000028514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 3
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: -696.399913818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7060 0.9132 0.5334 2.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0774 -94.6841 -94.7400 0.4728 8.6582 -1.0033

JOB |

Energies

Energy Value Units
SCF Done: -696.399684914 Eh
Zero-point correction 0.343811 Eh
Thermal correction to Energy 0.362021 Eh
Thermal correction to Enthalpy 0.362965 Eh
Thermal correction to Gibbs Free Energy 0.297328 Eh
Sum of electronic and zero-point Energies -696.055874 Eh
Sum of electronic and thermal Energies -696.037664 Eh
Sum of electronic and thermal Enthalpies -696.036720 Eh
Sum of electronic and thermal Free Energies -696.102356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7084 -0.8230 -0.6571 2.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2345 -94.4169 -94.9942 0.7376 -8.5749 -1.0433

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