GENERAL INFO

Title: 000091948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 O 4
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: -811.968156829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8832 -1.4916 -1.9959 2.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0044 -97.0941 -108.3288 1.1595 -5.5847 -8.6725

JOB |

Energies

Energy Value Units
SCF Done: -811.968081959 Eh
Zero-point correction 0.395249 Eh
Thermal correction to Energy 0.417346 Eh
Thermal correction to Enthalpy 0.418290 Eh
Thermal correction to Gibbs Free Energy 0.340523 Eh
Sum of electronic and zero-point Energies -811.572833 Eh
Sum of electronic and thermal Energies -811.550736 Eh
Sum of electronic and thermal Enthalpies -811.549792 Eh
Sum of electronic and thermal Free Energies -811.627559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2679 -1.6601 2.0392 2.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3773 -93.2202 -107.8673 5.7994 -10.5736 2.8839

Report data Creative Commons License
This HTML file Creative Commons License