GENERAL INFO

Title: 000089224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 1
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: -468.841326648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4050 -0.1894 -1.6888 1.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8491 -69.0606 -75.7975 2.0529 -2.2808 2.9455

JOB |

Energies

Energy Value Units
SCF Done: -468.841335951 Eh
Zero-point correction 0.299940 Eh
Thermal correction to Energy 0.314972 Eh
Thermal correction to Enthalpy 0.315916 Eh
Thermal correction to Gibbs Free Energy 0.258422 Eh
Sum of electronic and zero-point Energies -468.541396 Eh
Sum of electronic and thermal Energies -468.526364 Eh
Sum of electronic and thermal Enthalpies -468.525420 Eh
Sum of electronic and thermal Free Energies -468.582914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4473 -0.2928 1.6630 1.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9173 -68.7399 -76.0876 -2.0238 -2.4689 -2.5208

Report data Creative Commons License
This HTML file Creative Commons License