GENERAL INFO

Title: 000208867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123198
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: -582.060966120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8066 -1.1439 1.0424 1.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5744 -85.5146 -82.6801 -3.1664 0.6817 3.6530

JOB |

Energies

Energy Value Units
SCF Done: -582.060988059 Eh
Zero-point correction 0.310184 Eh
Thermal correction to Energy 0.327385 Eh
Thermal correction to Enthalpy 0.328330 Eh
Thermal correction to Gibbs Free Energy 0.263034 Eh
Sum of electronic and zero-point Energies -581.750804 Eh
Sum of electronic and thermal Energies -581.733603 Eh
Sum of electronic and thermal Enthalpies -581.732658 Eh
Sum of electronic and thermal Free Energies -581.797954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7581 0.8523 -1.3211 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2302 -83.4897 -85.2349 2.1819 -1.4321 3.9203

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