GENERAL INFO

Title: 000023447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -657.201951945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7677 -1.1710 1.4952 2.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0594 -90.3226 -90.5740 6.7401 -4.9957 -4.1429

JOB |

Energies

Energy Value Units
SCF Done: -657.201954527 Eh
Zero-point correction 0.313951 Eh
Thermal correction to Energy 0.332040 Eh
Thermal correction to Enthalpy 0.332984 Eh
Thermal correction to Gibbs Free Energy 0.265011 Eh
Sum of electronic and zero-point Energies -656.888004 Eh
Sum of electronic and thermal Energies -656.869914 Eh
Sum of electronic and thermal Enthalpies -656.868970 Eh
Sum of electronic and thermal Free Energies -656.936944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7762 -1.1543 -1.4981 2.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4572 -89.9623 -90.7725 -6.8858 -4.9469 4.1672

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