GENERAL INFO

Title: 000037039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -619.087202925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0669 -4.5831 1.4874 4.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8463 -86.3497 -77.8290 10.3353 -1.6595 -0.1850

JOB |

Energies

Energy Value Units
SCF Done: -619.087201071 Eh
Zero-point correction 0.308029 Eh
Thermal correction to Energy 0.325957 Eh
Thermal correction to Enthalpy 0.326902 Eh
Thermal correction to Gibbs Free Energy 0.258659 Eh
Sum of electronic and zero-point Energies -618.779172 Eh
Sum of electronic and thermal Energies -618.761244 Eh
Sum of electronic and thermal Enthalpies -618.760300 Eh
Sum of electronic and thermal Free Energies -618.828542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0457 -4.5572 1.5655 4.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7868 -86.6090 -77.9914 10.3028 -1.7775 0.2961

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