GENERAL INFO

Title: 000082759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -506.892073642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3681 -1.1570 1.0715 2.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1947 -78.6169 -74.2109 -5.2652 5.7119 1.1208

JOB |

Energies

Energy Value Units
SCF Done: -506.892079306 Eh
Zero-point correction 0.309269 Eh
Thermal correction to Energy 0.323274 Eh
Thermal correction to Enthalpy 0.324218 Eh
Thermal correction to Gibbs Free Energy 0.269649 Eh
Sum of electronic and zero-point Energies -506.582810 Eh
Sum of electronic and thermal Energies -506.568805 Eh
Sum of electronic and thermal Enthalpies -506.567861 Eh
Sum of electronic and thermal Free Energies -506.622430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3714 1.1479 1.0771 2.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2377 -78.6117 -74.2107 -5.2265 -5.7124 -1.1809

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