GENERAL INFO

Title: 000101696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -582.969004910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3378 -0.3315 -0.3239 2.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2289 -85.7015 -85.7372 2.9986 -0.6929 0.1784

JOB |

Energies

Energy Value Units
SCF Done: -582.969013887 Eh
Zero-point correction 0.316931 Eh
Thermal correction to Energy 0.333326 Eh
Thermal correction to Enthalpy 0.334271 Eh
Thermal correction to Gibbs Free Energy 0.273903 Eh
Sum of electronic and zero-point Energies -582.652083 Eh
Sum of electronic and thermal Energies -582.635687 Eh
Sum of electronic and thermal Enthalpies -582.634743 Eh
Sum of electronic and thermal Free Energies -582.695111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3430 -0.2497 0.3600 2.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2198 -85.5269 -85.7151 -2.5576 -0.5051 -0.1023

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