GENERAL INFO

Title: 000182417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -617.933634241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0459 0.4609 2.0972 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7815 -80.3169 -84.2906 -0.6960 0.0884 3.8937

JOB |

Energies

Energy Value Units
SCF Done: -617.933706906 Eh
Zero-point correction 0.284708 Eh
Thermal correction to Energy 0.300801 Eh
Thermal correction to Enthalpy 0.301745 Eh
Thermal correction to Gibbs Free Energy 0.242941 Eh
Sum of electronic and zero-point Energies -617.648999 Eh
Sum of electronic and thermal Energies -617.632906 Eh
Sum of electronic and thermal Enthalpies -617.631962 Eh
Sum of electronic and thermal Free Energies -617.690766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1021 0.4958 2.0870 2.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7133 -80.1598 -84.4641 -0.4842 -0.3195 4.0967

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