GENERAL INFO

Title: 000095649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -544.920491742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3243 3.5795 -0.0501 4.8853

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2371 -88.8528 -80.0770 17.0477 -1.3007 -0.2165

JOB |

Energies

Energy Value Units
SCF Done: -544.920516425 Eh
Zero-point correction 0.310979 Eh
Thermal correction to Energy 0.327522 Eh
Thermal correction to Enthalpy 0.328466 Eh
Thermal correction to Gibbs Free Energy 0.265364 Eh
Sum of electronic and zero-point Energies -544.609538 Eh
Sum of electronic and thermal Energies -544.592995 Eh
Sum of electronic and thermal Enthalpies -544.592051 Eh
Sum of electronic and thermal Free Energies -544.655152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3049 3.5914 0.2126 4.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9771 -89.2060 -80.1311 -17.6675 -2.3136 -0.4131

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