GENERAL INFO

Title: 000117112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108691
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: -581.994552384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1819 -0.1661 0.2085 0.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8798 -78.1869 -82.8972 1.1319 -5.1163 0.8678

JOB |

Energies

Energy Value Units
SCF Done: -581.994533850 Eh
Zero-point correction 0.308708 Eh
Thermal correction to Energy 0.326018 Eh
Thermal correction to Enthalpy 0.326962 Eh
Thermal correction to Gibbs Free Energy 0.262992 Eh
Sum of electronic and zero-point Energies -581.685826 Eh
Sum of electronic and thermal Energies -581.668516 Eh
Sum of electronic and thermal Enthalpies -581.667572 Eh
Sum of electronic and thermal Free Energies -581.731542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1816 -0.1543 -0.2178 0.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9240 -78.1088 -82.9694 -0.8357 -5.1602 -0.6086

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