GENERAL INFO

Title: 000184809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 2
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: -582.056324525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1039 0.0993 -1.3245 1.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4365 -78.9036 -84.3935 -0.4093 -6.2603 1.6549

JOB |

Energies

Energy Value Units
SCF Done: -582.056332820 Eh
Zero-point correction 0.310758 Eh
Thermal correction to Energy 0.327526 Eh
Thermal correction to Enthalpy 0.328471 Eh
Thermal correction to Gibbs Free Energy 0.263461 Eh
Sum of electronic and zero-point Energies -581.745575 Eh
Sum of electronic and thermal Energies -581.728806 Eh
Sum of electronic and thermal Enthalpies -581.727862 Eh
Sum of electronic and thermal Free Energies -581.792871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1244 0.1184 -1.3054 1.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6398 -79.0528 -84.3010 -1.9569 6.4076 -0.5656

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