GENERAL INFO

Title: 000074686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -585.378096614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2015 0.9827 -0.1949 2.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0718 -87.7425 -90.2051 -5.9371 0.1633 -0.2274

JOB |

Energies

Energy Value Units
SCF Done: -585.378092715 Eh
Zero-point correction 0.368187 Eh
Thermal correction to Energy 0.383886 Eh
Thermal correction to Enthalpy 0.384830 Eh
Thermal correction to Gibbs Free Energy 0.326369 Eh
Sum of electronic and zero-point Energies -585.009905 Eh
Sum of electronic and thermal Energies -584.994207 Eh
Sum of electronic and thermal Enthalpies -584.993263 Eh
Sum of electronic and thermal Free Energies -585.051724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1816 1.0212 -0.2203 2.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7647 -87.9846 -90.2131 -6.2479 0.3582 -0.1666

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