GENERAL INFO

Title: 000171333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -540.598687706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4230 -2.5156 -3.5395 4.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9303 -65.6612 -72.1961 0.6096 -6.6645 -4.5679

JOB |

Energies

Energy Value Units
SCF Done: -540.598704039 Eh
Zero-point correction 0.252813 Eh
Thermal correction to Energy 0.267551 Eh
Thermal correction to Enthalpy 0.268495 Eh
Thermal correction to Gibbs Free Energy 0.210348 Eh
Sum of electronic and zero-point Energies -540.345891 Eh
Sum of electronic and thermal Energies -540.331153 Eh
Sum of electronic and thermal Enthalpies -540.330209 Eh
Sum of electronic and thermal Free Energies -540.388356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4902 2.5791 3.4847 4.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8909 -65.8978 -72.0206 -0.3450 6.5924 -4.8617

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