GENERAL INFO

Title: 000095495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60927
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: -585.395841800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3549 2.4202 -1.3866 3.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2948 -89.0772 -90.7588 13.0165 -6.6042 1.1573

JOB |

Energies

Energy Value Units
SCF Done: -585.395854734 Eh
Zero-point correction 0.360972 Eh
Thermal correction to Energy 0.379867 Eh
Thermal correction to Enthalpy 0.380812 Eh
Thermal correction to Gibbs Free Energy 0.311551 Eh
Sum of electronic and zero-point Energies -585.034883 Eh
Sum of electronic and thermal Energies -585.015987 Eh
Sum of electronic and thermal Enthalpies -585.015043 Eh
Sum of electronic and thermal Free Energies -585.084303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3454 2.4991 -1.2497 3.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3868 -89.4397 -90.5156 13.6193 -5.8915 1.1939

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